openapi: 3.0.0
info:
  title: EPISuite API
  version: 1.0 BETA
servers: []
  # - url: https://petstore3.swagger.io/api/v3
tags:
  - name: EPISuite API
paths:
  /api/search:
    get: 
      tags:
        - EPISuite API
      summary: Search for chemicals
      description: Retrieves a list of chemicals by SMILES, CAS, or chemical name
      parameters:
        - name: query
          in: query
          description: SMILES, CAS, or chemical name (partial match supported)
          required: false
          schema:
            type: string
      responses:
        '200':
          description: Successful Operation
          content:
            application/json:
              schema:
                type: array
                items:
                  $ref: '#/components/schemas/SearchResult'
        '400':
          description: Invalid Request

  /api/submit:
    get: 
      tags:
        - EPISuite API
      summary: Submit a chemical for analysis
      description: Estimates and retrieves chemical properties from all EPI Suite™ modules
      parameters:
        - name: smiles
          in: query
          description: SMILES
          required: false
          schema:
            type: string
        - name: cas
          in: query
          description: CAS (preferred over SMILES if available)
          required: false
          schema:
            type: string
      responses:
        '200':
          description: Successful Operation
          content:
            application/json:
              schema:
                $ref: '#/components/schemas/SubmitResult'
        '400':
          description: Invalid Request


components:
  schemas:
    SearchResult:
      type: object
      properties:
        cas:
          type: string
          example: "000058-08-2"
        name:
          type: string
          example: "CAFFEINE"
        smiles:
          type: string
          example: "CN1C(=O)N(C)c2ncn(C)c2C1(=O)"
    SubmitResult:
      type: object
      properties: {"parameters":{"type":"object","example":{"cas":"000058-08-2","smiles":null,"caseNumber":null,"userLogKow":{"value":-999,"units":"","valueType":"USER_PROVIDED"},"userMeltingPoint":{"value":-999,"units":"celsius","valueType":"USER_PROVIDED"},"userBoilingPoint":{"value":-999,"units":"celsius","valueType":"USER_PROVIDED"},"userWaterSolubility":{"value":-999,"units":"mg/L","valueType":"USER_PROVIDED"},"userVaporPressure":{"value":-999,"units":"mmHg","valueType":"USER_PROVIDED"},"userHenrysLawConstant":{"value":-999,"units":"atm-m3/mol","valueType":"USER_PROVIDED"},"userLogKoa":{"value":-999,"units":"","valueType":"USER_PROVIDED"},"userLogKoc":{"value":-999,"units":"L/kg","valueType":"USER_PROVIDED"},"userHydroxylReactionRateConstant":{"value":-999,"units":"cm3/molecule-sec","valueType":"USER_PROVIDED"},"userDermalPermeabilityCoefficient":{"value":-999,"units":"cm/hr","valueType":"USER_PROVIDED"},"userAtmosphericHydroxylRadicalConcentration":{"value":1500000,"units":"radicals/cm3","valueType":"USER_PROVIDED"},"userAtmosphericOzoneConcentration":{"value":700000000000,"units":"molecules/cm3","valueType":"USER_PROVIDED"},"userAtmosphericDaylightHours":{"value":12,"units":"hours","valueType":"USER_PROVIDED"},"userStpHalfLifePrimaryClarifier":{"value":10000,"units":"hours","valueType":"USER_PROVIDED"},"userStpHalfLifeAerationVessel":{"value":10000,"units":"hours","valueType":"USER_PROVIDED"},"userStpHalfLifeSettlingTank":{"value":10000,"units":"hours","valueType":"USER_PROVIDED"},"userFugacityHalfLifeAir":{"value":0,"units":"hours","valueType":"USER_PROVIDED"},"userFugacityHalfLifeWater":{"value":0,"units":"hours","valueType":"USER_PROVIDED"},"userFugacityHalfLifeSoil":{"value":0,"units":"hours","valueType":"USER_PROVIDED"},"userFugacityHalfLifeSediment":{"value":0,"units":"hours","valueType":"USER_PROVIDED"},"userFugacityEmissionRateAir":{"value":1000,"units":"kg/hour","valueType":"USER_PROVIDED"},"userFugacityEmissionRateWater":{"value":1000,"units":"kg/hour","valueType":"USER_PROVIDED"},"userFugacityEmissionRateSoil":{"value":1000,"units":"kg/hour","valueType":"USER_PROVIDED"},"userFugacityEmissionRateSediment":{"value":0,"units":"kg/hour","valueType":"USER_PROVIDED"},"userFugacityAdvectionTimeAir":{"value":100,"units":"hours","valueType":"USER_PROVIDED"},"userFugacityAdvectionTimeWater":{"value":1000,"units":"hours","valueType":"USER_PROVIDED"},"userFugacityAdvectionTimeSoil":{"value":0,"units":"hours","valueType":"USER_PROVIDED"},"userFugacityAdvectionTimeSediment":{"value":50000,"units":"hours","valueType":"USER_PROVIDED"}}},"chemicalProperties":{"type":"object","example":{"name":"CAFFEINE","systematicName":"1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-","cas":"000058-08-2","smiles":"CN1C(=O)N(C)c2ncn(C)c2C1(=O)","molecularWeight":194.1909173958447,"molecularFormula":"C8H10N4O2","molecularFormulaHtml":"C<sub>8</sub>H<sub>10</sub>N<sub>4</sub>O<sub>2</sub>","organic":true,"organicAcid":false,"aminoAcid":false,"nonStandardMetal":false,"flags":null}},"logKow":{"type":"object","example":{"parameters":{"smiles":"CN1C(=O)N(C)c2ncn(C)c2C1(=O)","cas":"000058-08-2"},"estimatedValue":{"model":{"logKow":0.15639998018741608,"factors":[{"type":"Fragment","description":"-CH3    [aliphatic carbon]","fragmentCount":3,"coefficient":0.5472999811172485,"contribution":1.6418999433517456,"trainingCount":13,"validationCount":20},{"type":"Fragment","description":"-N<     [aliphatic attach]","fragmentCount":1,"coefficient":-1.8322999477386475,"contribution":-1.8322999477386475,"trainingCount":4,"validationCount":6},{"type":"Fragment","description":"Aromatic Carbon","fragmentCount":3,"coefficient":0.2939999997615814,"contribution":0.8819999694824219,"trainingCount":24,"validationCount":30},{"type":"Fragment","description":"-N    [aliphatic N, one aromatic attach]","fragmentCount":1,"coefficient":-0.9169999957084656,"contribution":-0.9169999957084656,"trainingCount":3,"validationCount":5},{"type":"Fragment","description":"-C(=O)N  [aromatic attach]","fragmentCount":1,"coefficient":0.1598999947309494,"contribution":0.1598999947309494,"trainingCount":2,"validationCount":3},{"type":"Fragment","description":"-NC(=O)N-    [urea]","fragmentCount":1,"coefficient":1.045300006866455,"contribution":1.045300006866455,"trainingCount":2,"validationCount":2},{"type":"Fragment","description":"Aromatic Nitrogen [5-member ring]","fragmentCount":2,"coefficient":-0.526199996471405,"contribution":-1.05239999294281,"trainingCount":3,"validationCount":6},{"type":"Constant","description":"Equation Constant","fragmentCount":0,"coefficient":0,"contribution":0.2290000021457672,"trainingCount":0,"validationCount":0}],"output":"-------+-----+--------------------------------------------+---------+--------\n TYPE  | NUM |        LOGKOW FRAGMENT DESCRIPTION         |  COEFF  |  VALUE \n-------+-----+--------------------------------------------+---------+--------\n Frag  |  3  |  -CH3    [aliphatic carbon]                | 0.5473  |  1.6419\n Frag  |  1  |  -N<     [aliphatic attach]                |-1.8323  | -1.8323\n Frag  |  3  |  Aromatic Carbon                           | 0.2940  |  0.8820\n Frag  |  1  |  -N    [aliphatic N, one aromatic attach]  |-0.9170  | -0.9170\n Frag  |  1  |  -C(=O)N  [aromatic attach]                | 0.1599  |  0.1599\n Frag  |  1  |  -NC(=O)N-    [urea]                       | 1.0453  |  1.0453\n Frag  |  2  |  Aromatic Nitrogen [5-member ring]         |-0.5262  | -1.0524\n Const |     |  Equation Constant                         |         |  0.2290\n-------+-----+--------------------------------------------+---------+--------\n                                                         Log Kow   =   0.1564\n","notes":"","flags":{"isOrganicAcid":false,"isAminoAcid":false}},"value":0.15639998018741608,"units":"","valueType":"ESTIMATED"},"experimentalValues":[{"author":"HANSCH,C ET AL.","year":1995,"order":1,"value":-0.07,"units":null,"valueType":"EXPERIMENTAL"}],"selectedValue":{"value":-0.07,"units":null,"valueType":"EXPERIMENTAL"}}},"meltingPoint":{"type":"object","example":{"estimatedValue":{"model":{"factors":[{"type":"Group","description":"-CH3","fragmentCount":3,"coefficient":-5.099999904632568,"totalCoefficient":-15.299999237060547},{"type":"Group","description":"CH (aromatic)","fragmentCount":1,"coefficient":8.130000114440918,"totalCoefficient":8.130000114440918},{"type":"Group","description":"-C (aromatic)","fragmentCount":2,"coefficient":37.02000045776367,"totalCoefficient":74.04000091552734},{"type":"Group","description":"-C(=O)N< (ring)","fragmentCount":2,"coefficient":180,"totalCoefficient":360},{"type":"Group","description":"N (aromatic)","fragmentCount":2,"coefficient":68.4000015258789,"totalCoefficient":136.8000030517578},{"type":"*","description":"Equation Constant","fragmentCount":0,"coefficient":122.5,"totalCoefficient":122.5}],"meltingPointKelvins":686.1699829101562,"meltingPointLimitKelvins":623,"meltingPointCelsius":349.8399963378906,"meltingPointAdaptedJoback":349.8399963378906,"meltingPointGoldOgle":137.90921020507812,"meltingPointMean":243.87460327148438,"meltingPointSelected":180.2953643798828},"value":180.2953643798828,"units":"celsius","valueType":"ESTIMATED"},"experimentalValues":[{"author":"-N-C(=O) type slope analogy","year":0,"order":1,"value":236.1,"units":"celsius","valueType":"EXPERIMENTAL"}],"selectedValue":{"value":236.1,"units":"celsius","valueType":"EXPERIMENTAL"}}},"boilingPoint":{"type":"object","example":{"estimatedValue":{"model":{"factors":[{"type":"Group","description":"-CH3","fragmentCount":3,"coefficient":21.979999542236328,"totalCoefficient":65.94000244140625},{"type":"Group","description":"CH (aromatic)","fragmentCount":1,"coefficient":28.530000686645508,"totalCoefficient":28.530000686645508},{"type":"Group","description":"-C (aromatic)","fragmentCount":2,"coefficient":30.760000228881836,"totalCoefficient":61.52000045776367},{"type":"Group","description":"-C(=O)N< (ring)","fragmentCount":2,"coefficient":180.22000122070312,"totalCoefficient":360.44000244140625},{"type":"Group","description":"N (aromatic)","fragmentCount":2,"coefficient":39.880001068115234,"totalCoefficient":79.76000213623047},{"type":"Correction","description":"Imidazole,N-sub","fragmentCount":1,"coefficient":85,"totalCoefficient":85},{"type":"*","description":"Equation Constant","fragmentCount":0,"coefficient":0,"totalCoefficient":198.17999267578125}],"boilingPointKelvinsUncorrected":879.3699951171875,"boilingPointKelvinsCorrected":704.0062255859375,"boilingPointCelsius":430.8462219238281},"value":430.8462219238281,"units":"celsius","valueType":"ESTIMATED"},"experimentalValues":[],"selectedValue":{"value":430.8462219238281,"units":"celsius","valueType":"ESTIMATED"}}},"vaporPressure":{"type":"object","example":{"estimatedValue":{"model":[{"type":"Antoine","mmHg":8.564706166502845e-10,"pa":1.1418637555304922e-7},{"type":"Grain","mmHg":7.724804341107356e-9,"pa":0.000001029886364365115},{"type":"Mackay","mmHg":2.480948480179052e-8,"pa":0.000003307650132744316},{"type":"Selected","mmHg":7.724804341107356e-9,"pa":0.000001029886364365115},{"type":"SubCooled","mmHg":0.000001462504883420479,"pa":0.0001949840760673851}],"value":7.724804341107356e-9,"units":"mmHg","valueType":"ESTIMATED"},"experimentalValues":[{"author":"EMEL'YANENKO,VN & VEREVKIN, SP","year":2008,"order":1,"value":9e-7,"units":"mmHg","valueType":"EXPERIMENTAL"}],"selectedValue":{"value":9e-7,"units":"mmHg","valueType":"EXPERIMENTAL"}}},"waterSolubilityFromLogKow":{"type":"object","example":{"parameters":{"smiles":"CN1C(=O)N(C)c2ncn(C)c2C1(=O)","cas":"000058-08-2","logKow":{"value":-0.07,"units":null,"valueType":"EXPERIMENTAL"},"meltingPoint":{"value":236.1,"units":"celsius","valueType":"EXPERIMENTAL"}},"estimatedValue":{"model":{"waterSolubility":3137.22900390625,"factors":[{"type":"No Applicable Correction Factors","description":null,"fragmentCount":1,"coefficient":0,"totalCoefficient":0,"trainingCount":0,"maxFragmentCount":0}],"equation":"Log S (mol/L) = 0.693-0.96 log Kow-0.0092(Tm-25)-0.00314 MW + Correction\n Melting Pt (Tm) = 236.10000610351562 °C (Use Tm = 25 for all liquids)\nUser Entered Melting Point: 236.10000610351562","notes":"","output":"MOL FOR: C8 H10 N4 O2 \nMOL WT : 194.19\nLog Kow (experimental):  0.16\nLog Kow used by Water solubility estimates:  -0.07 (user entered)\n\nEquation Used to Make Water Sol estimate:\n   Log S (mol/L) = 0.693-0.96 log Kow-0.0092(Tm-25)-0.00314 MW + Correction\n\n      Melting Pt (Tm) = 236.10 °C (Use Tm = 25 for all liquids)\n\n      Correction(s):         Value\n      --------------------   -----\n       No Applicable Correction Factors\n\n   Log Water Solubility  (in moles/L) :  -1.792\n   Water Solubility at 25 °C (mg/L):  3137\n"},"value":3137.22900390625,"units":"mg/L","valueType":"ESTIMATED"},"experimentalValues":[{"author":"YALKOWSKY,SH ET AL","year":2010,"order":1,"value":21600,"units":"mg/L","valueType":"EXPERIMENTAL"}],"selectedValue":{"value":21600,"units":"mg/L","valueType":"EXPERIMENTAL"}}},"waterSolubilityFromWaterNt":{"type":"object","example":{"parameters":{"smiles":"CN1C(=O)N(C)c2ncn(C)c2C1(=O)","cas":"000058-08-2"},"estimatedValue":{"model":{"waterSolubility":11307.7958984375,"factors":[{"type":"Fragment","description":"-CH3    [aliphatic carbon]","fragmentCount":3,"coefficient":-0.3212711215019226,"totalCoefficient":-0.9638133645057678,"trainingCount":612,"maxFragmentCount":6},{"type":"Fragment","description":"-N<     [aliphatic attach]","fragmentCount":1,"coefficient":1.964321255683899,"totalCoefficient":1.964321255683899,"trainingCount":64,"maxFragmentCount":2},{"type":"Fragment","description":"Aromatic Carbon  (C-H type)","fragmentCount":1,"coefficient":-0.3358639180660248,"totalCoefficient":-0.3358639180660248,"trainingCount":700,"maxFragmentCount":15},{"type":"Fragment","description":"-N    [aliphatic N, one aromatic attach]","fragmentCount":1,"coefficient":1.274888277053833,"totalCoefficient":1.274888277053833,"trainingCount":104,"maxFragmentCount":1},{"type":"Fragment","description":"-C(=O)N  [aromatic attach]","fragmentCount":1,"coefficient":-0.7946277260780334,"totalCoefficient":-0.7946277260780334,"trainingCount":16,"maxFragmentCount":2},{"type":"Fragment","description":"Aromatic Carbon  (C-substituent type)","fragmentCount":2,"coefficient":-0.5399536490440369,"totalCoefficient":-1.0799072980880737,"trainingCount":718,"maxFragmentCount":12},{"type":"Fragment","description":"-NC(=O)N-    [urea]","fragmentCount":1,"coefficient":-2.6020679473876953,"totalCoefficient":-2.6020679473876953,"trainingCount":44,"maxFragmentCount":1},{"type":"Fragment","description":"Aromatic Nitrogen [5-member ring]","fragmentCount":2,"coefficient":0.5264970064163208,"totalCoefficient":1.0529940128326416,"trainingCount":30,"maxFragmentCount":3},{"type":"Constant","description":"Equation Constant","fragmentCount":1,"coefficient":0.24921822547912598,"totalCoefficient":0.24921822547912598,"trainingCount":0,"maxFragmentCount":0}],"equation":"","notes":"","output":"MOL FOR: C8 H10 N4 O2 \nMOL WT : 194.19\n-------+-----+--------------------------------------------+----------+---------\n TYPE  | NUM |    WATER SOLUBILITY FRAGMENT DESCRIPTION   |  COEFF   |  VALUE  \n-------+-----+--------------------------------------------+----------+---------\n Frag  |  3  |  -CH3    [aliphatic carbon]                |-0.3213   | -0.9638\n Frag  |  1  |  -N<     [aliphatic attach]                | 1.9643   |  1.9643\n Frag  |  1  |  Aromatic Carbon  (C-H type)               |-0.3359   | -0.3359\n Frag  |  1  |  -N    [aliphatic N, one aromatic attach]  | 1.2749   |  1.2749\n Frag  |  1  |  -C(=O)N  [aromatic attach]                |-0.7946   | -0.7946\n Frag  |  2  |  Aromatic Carbon  (C-substituent type)     |-0.5400   | -1.0799\n Frag  |  1  |  -NC(=O)N-    [urea]                       |-2.6021   | -2.6021\n Frag  |  2  |  Aromatic Nitrogen [5-member ring]         | 0.5265   |  1.0530\n Const |     |  Equation Constant                         |          |  0.2492\n-------+-----+--------------------------------------------+----------+---------\n                              Log Water Sol (moles/L) at 25 dec C  =   -1.2349\n                              Water Solubility (mg/L) at 25 dec C  =    11308\n"},"value":11307.7958984375,"units":"mg/L","valueType":"ESTIMATED"},"experimentalValues":[{"author":"YALKOWSKY,SH ET AL","year":2010,"order":1,"value":21600,"units":"mg/L","valueType":"EXPERIMENTAL"}],"selectedValue":{"value":21600,"units":"mg/L","valueType":"EXPERIMENTAL"}}},"henrysLawConstant":{"type":"object","example":{"parameters":{"smiles":"CN1C(=O)N(C)c2ncn(C)c2C1(=O)","cas":"000058-08-2","waterSolubility":{"value":21600,"units":"mg/L","valueType":"EXPERIMENTAL"},"vaporPressure":{"value":9e-7,"units":"mmHg","valueType":"EXPERIMENTAL"},"molecularWeight":{"value":194.1909173958447,"units":"g/mol","valueType":"NONE"}},"estimatedValue":{"model":[{"name":"VP/WSOL","value":1.064813530387215e-11,"factors":null,"hlcAtm":1.064813530387215e-11,"hlcUnitless":4.352323565035333e-10,"hlcPaMol":0.0000010789223096648466,"notes":""},{"name":"Bond","value":8.83474349975586,"factors":[{"type":"Hydrogen","description":"Hydrogen to Carbon (aliphatic) 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 ","description":"1 Additional aromatic nitrogen(s)","fragmentCount":1,"totalCoefficient":-2.5,"trainingCount":6,"maxFragmentCount":1},{"type":"Factor  ","description":"Two or more N-CO bonds","fragmentCount":0,"totalCoefficient":-3.200000047683716,"trainingCount":22,"maxFragmentCount":1},{"type":"Factor  ","description":"1 Di-N-substituted N (to aromatic)","fragmentCount":1,"totalCoefficient":-0.9700000286102295,"trainingCount":11,"maxFragmentCount":1},{"type":"Factor  ","description":"1 -N-CO-N-CO-","fragmentCount":1,"totalCoefficient":-0.9200000166893005,"trainingCount":3,"maxFragmentCount":1}],"hlcAtm":3.5785985286196365e-11,"hlcUnitless":1.46304102166539e-9,"hlcPaMol":0.000003626014859037241,"notes":""},{"name":"Group","value":1.8199999332427979,"factors":[{"type":"NONE    ","description":"CH3 (X)","fragmentCount":2,"totalCoefficient":-1.2400000095367432,"trainingCount":0,"maxFragmentCount":0},{"type":"NONE    ","description":"Nar (Car)(Car)","fragmentCount":1,"totalCoefficient":3.059999942779541,"trainingCount":0,"maxFragmentCount":0},{"type":"NONE    ","description":"MISSING Value for:  N (CO)(CO)(C)","fragmentCount":0,"totalCoefficient":0,"trainingCount":0,"maxFragmentCount":0},{"type":"NONE    ","description":"MISSING Value for:  CO (N)(N)","fragmentCount":0,"totalCoefficient":0,"trainingCount":0,"maxFragmentCount":0},{"type":"NONE    ","description":"MISSING Value for:  N (C)(Car)(CO)","fragmentCount":0,"totalCoefficient":0,"trainingCount":0,"maxFragmentCount":0},{"type":"NONE    ","description":"MISSING Value for:  Car (Car)(Nar)(N)","fragmentCount":0,"totalCoefficient":0,"trainingCount":0,"maxFragmentCount":0},{"type":"NONE    ","description":"MISSING Value for:  CarH (Nar)(Nar)","fragmentCount":0,"totalCoefficient":0,"trainingCount":0,"maxFragmentCount":0},{"type":"NONE    ","description":"MISSING Value for:  Nar (C)(Car)(Car)","fragmentCount":0,"totalCoefficient":0,"trainingCount":0,"maxFragmentCount":0},{"type":"NONE    ","description":"MISSING Value for:  CH3 (Nar)","fragmentCount":0,"totalCoefficient":0,"trainingCount":0,"maxFragmentCount":0},{"type":"NONE    ","description":"MISSING Value for:  Car (Car)(CO)(Nar)","fragmentCount":0,"totalCoefficient":0,"trainingCount":0,"maxFragmentCount":0},{"type":"NONE    ","description":"MISSING Value for:  CO (N)(Car)","fragmentCount":0,"totalCoefficient":0,"trainingCount":0,"maxFragmentCount":0}],"hlcAtm":0,"hlcUnitless":0,"hlcPaMol":0,"notes":""}],"value":3.5785985286196365e-11,"units":"atm-m3/mol","valueType":"ESTIMATED"},"experimentalValues":[],"selectedValue":{"value":3.5785985286196365e-11,"units":"atm-m3/mol","valueType":"ESTIMATED"}}},"logKoa":{"type":"object","example":{"parameters":{"smiles":"CN1C(=O)N(C)c2ncn(C)c2C1(=O)","cas":"000058-08-2","logKow":{"value":-0.07,"units":null,"valueType":"EXPERIMENTAL"},"henrysLawConstant":{"value":3.5785985286196365e-11,"units":"atm-m3/mol","valueType":"ESTIMATED"}},"estimatedValue":{"model":{"kow":0.8511380382023764,"kaw":1.462717955908024e-9,"koa":581888008.3918899,"logKoa":8.764839407300142},"value":8.764839407300142,"units":"","valueType":"ESTIMATED"},"experimentalValues":[],"selectedValue":{"value":8.764839407300142,"units":"","valueType":"ESTIMATED"}}},"biodegradationRate":{"type":"object","example":{"parameters":{"smiles":"CN1C(=O)N(C)c2ncn(C)c2C1(=O)","cas":"000058-08-2","removeMetals":false},"models":[{"name":"Linear 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Constant","fragmentCount":0,"coefficient":0,"totalCoefficient":3.1991705894470215,"trainingCount":0,"maxFragmentCount":0}]},{"name":"Primary Biodegradation Timeframe","value":3.56756192445755,"factors":[{"type":"Molecular Weight","description":"Molecular Weight Parameter","fragmentCount":0,"coefficient":0,"totalCoefficient":-0.2801751494407654,"trainingCount":0,"maxFragmentCount":0},{"type":"Constant","description":"Equation Constant","fragmentCount":0,"coefficient":0,"totalCoefficient":3.8477370738983154,"trainingCount":0,"maxFragmentCount":0}]},{"name":"MITI Linear Model Prediction","value":0.36835239638458006,"factors":[{"type":"Fragment","description":"Aromatic-H","fragmentCount":1,"coefficient":0.0004030000127386302,"totalCoefficient":0.0004030000127386302,"trainingCount":462,"maxFragmentCount":22},{"type":"Fragment","description":"Methyl  [-CH3]","fragmentCount":3,"coefficient":0.0399399995803833,"totalCoefficient":0.1198199987411499,"trainingCount":517,"maxFragmentCount":24},{"type":"Molecular Weight","description":"Molecular Weight Parameter","fragmentCount":0,"coefficient":0,"totalCoefficient":-0.3062445819377899,"trainingCount":0,"maxFragmentCount":0},{"type":"Constant","description":"Equation Constant","fragmentCount":0,"coefficient":0,"totalCoefficient":0.5543739795684814,"trainingCount":0,"maxFragmentCount":0}]},{"name":"MITI Non-Linear Model Prediction","value":0.27732828736074955,"factors":[{"type":"Fragment","description":"Aromatic-H","fragmentCount":1,"coefficient":0.03418999910354614,"totalCoefficient":0.03418999910354614,"trainingCount":462,"maxFragmentCount":22},{"type":"Fragment","description":"Methyl  [-CH3]","fragmentCount":3,"coefficient":0.23510999977588654,"totalCoefficient":0.7053300142288208,"trainingCount":517,"maxFragmentCount":24},{"type":"Molecular Weight","description":"Molecular Weight Parameter","fragmentCount":0,"coefficient":0,"totalCoefficient":-3.359563112258911,"trainingCount":0,"maxFragmentCount":0}]},{"name":"Anaerobic Model Prediction","value":0.501937672495842,"factors":[{"type":"Fragment","description":"Aromatic-H","fragmentCount":1,"coefficient":-0.09543013572692871,"totalCoefficient":-0.09543013572692871,"trainingCount":94,"maxFragmentCount":13},{"type":"Fragment","description":"Methyl  [-CH3]","fragmentCount":3,"coefficient":-0.07957218587398529,"totalCoefficient":-0.23871655762195587,"trainingCount":86,"maxFragmentCount":4},{"type":"Constant","description":"Equation Constant","fragmentCount":0,"coefficient":0,"totalCoefficient":0.8360843658447266,"trainingCount":0,"maxFragmentCount":0}]}],"notes":"","output":"SMILES : CN1C(=O)N(C)c2ncn(C)c2C1(=O)\nMOL FOR: C8 H10 N4 O2 \nMOL WT : 194.19\n--------------------------- BIOWIN v4.10 Results ----------------------------\n\n   Biowin1 (Linear Model Prediction)    :  Biodegrades Fast\n   Biowin2 (Non-Linear Model Prediction):  Biodegrades Fast\n   Biowin3 (Ultimate Biodegradation Timeframe):  Weeks\n   Biowin4 (Primary  Biodegradation Timeframe):  Days-Weeks\n   Biowin5 (MITI Linear Model Prediction)    :  Not Readily Degradable\n   Biowin6 (MITI Non-Linear Model Prediction):  Not Readily Degradable\n   Biowin7 (Anaerobic Model Prediction):  Biodegrades Fast\n   Ready Biodegradability Prediction:  NO\n\n------+-----+--------------------------------------------+---------+---------\n TYPE | NUM |       Biowin1 FRAGMENT DESCRIPTION         |  COEFF  |  VALUE  \n------+-----+--------------------------------------------+---------+---------\n MolWt|  *  |  Molecular Weight Parameter                |         | -0.0925\n Const|  *  |  Equation Constant                         |         |  0.7475\n============+============================================+=========+=========\n   RESULT   |    Biowin1 (Linear Biodeg Probability)     |         |  0.6551\n============+============================================+=========+=========\n\n------+-----+--------------------------------------------+---------+---------\n TYPE | NUM |       Biowin2 FRAGMENT DESCRIPTION         |  COEFF  |  VALUE  \n------+-----+--------------------------------------------+---------+---------\n MolWt|  *  |  Molecular Weight Parameter                |         | -2.7576\n============+============================================+=========+=========\n   RESULT   |  Biowin2 (Non-Linear Biodeg Probability)   |         |  0.5625\n============+============================================+=========+=========\n\n A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast\n A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast\n\n------+-----+--------------------------------------------+---------+---------\n TYPE | NUM |       Biowin3 FRAGMENT DESCRIPTION         |  COEFF  |  VALUE  \n------+-----+--------------------------------------------+---------+---------\n MolWt|  *  |  Molecular Weight Parameter                |         | -0.4291\n Const|  *  |  Equation Constant                         |         |  3.1992\n============+============================================+=========+=========\n   RESULT   |  Biowin3 (Survey Model - Ultimate Biodeg)  |         |  2.7700\n============+============================================+=========+=========\n\n------+-----+--------------------------------------------+---------+---------\n TYPE | NUM |       Biowin4 FRAGMENT DESCRIPTION         |  COEFF  |  VALUE  \n------+-----+--------------------------------------------+---------+---------\n MolWt|  *  |  Molecular Weight Parameter                |         | -0.2802\n Const|  *  |  Equation Constant                         |         |  3.8477\n============+============================================+=========+=========\n   RESULT   |   Biowin4 (Survey Model - Primary Biodeg)  |         |  3.5676\n============+============================================+=========+=========\n\n Result Classification:   5.00 -> hours     4.00 -> days    3.00 -> weeks\n  (Primary & Ultimate)    2.00 -> months    1.00 -> longer\n\n------+-----+--------------------------------------------+---------+---------\n TYPE | NUM |       Biowin5 FRAGMENT DESCRIPTION         |  COEFF  |  VALUE  \n------+-----+--------------------------------------------+---------+---------\n Frag |  1  |  Aromatic-H                                |  0.0004 |  0.0004\n Frag |  3  |  Methyl  [-CH3]                            |  0.0399 |  0.1198\n MolWt|  *  |  Molecular Weight Parameter                |         | -0.3062\n Const|  *  |  Equation Constant                         |         |  0.5544\n============+============================================+=========+=========\n   RESULT   |  Biowin5 (MITI Linear Biodeg Probability)  |         |  0.3684\n============+============================================+=========+=========\n\n------+-----+--------------------------------------------+---------+---------\n TYPE | NUM |       Biowin6 FRAGMENT DESCRIPTION         |  COEFF  |  VALUE  \n------+-----+--------------------------------------------+---------+---------\n Frag |  1  |  Aromatic-H                                |  0.0342 |  0.0342\n Frag |  3  |  Methyl  [-CH3]                            |  0.2351 |  0.7053\n MolWt|  *  |  Molecular Weight Parameter                |         | -3.3596\n============+============================================+=========+=========\n   RESULT   |Biowin6 (MITI Non-Linear Biodeg Probability)|         |  0.2773\n============+============================================+=========+=========\n\n A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable\n A Probability Less Than 0.5 indicates --> NOT Readily Degradable\n\n\n------+-----+--------------------------------------------+---------+---------\n TYPE | NUM |       Biowin7 FRAGMENT DESCRIPTION         |  COEFF  |  VALUE  \n------+-----+--------------------------------------------+---------+---------\n Frag |  1  |  Aromatic-H                                | -0.0954 | -0.0954\n Frag |  3  |  Methyl  [-CH3]                            | -0.0796 | -0.2387\n Const|  *  |  Equation Constant                         |         |  0.8361\n============+============================================+=========+=========\n   RESULT   |   Biowin7 (Anaerobic Linear Biodeg Prob)   |         |  0.5019\n============+============================================+=========+=========\n\n A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast\n A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast\n\nReady Biodegradability Prediction: (YES or NO)\n----------------------------------------------\n Criteria for the YES or NO prediction:  If the Biowin3 (ultimate survey\n model) result is \"weeks\" or faster (i.e. \"days\", \"days to weeks\", or\n \"weeks\" AND the Biowin5 (MITI linear model) probability is >= 0.5, then\n the prediction is YES (readily biodegradable).  If this condition is not\n satisfied, the prediction is NO (not readily biodegradable).  This method\n is based on application of Bayesian analysis to ready biodegradation data\n (see Help).  Biowin5 and 6 also predict ready biodegradability, but for\n degradation in the OECD301C test only; using data from the Chemicals\n Evaluation and Research Institute Japan (CERIJ) database.\n\n"}},"hydrocarbonBiodegradationRate":{"type":"object","example":{"parameters":{"smiles":"CN1C(=O)N(C)c2ncn(C)c2C1(=O)","cas":"000058-08-2"},"estimatedValue":{"model":{"halfLifeDays":null,"logHalfLifeDays":null,"factors":[],"notes":"  NO Estimate Possible ... Structure NOT a Hydrocarbon\n    (Contains atoms other than C, H or S (-S-))\n","output":"SMILES : CN1C(=O)N(C)c2ncn(C)c2C1(=O)\nMOL FOR: C8 H10 N4 O2 \nMOL WT : 194.19\n-------------------------- BioHCwin v1.01 Results ---------------------------\n\n  NO Estimate Possible ... Structure NOT a Hydrocarbon\n    (Contains atoms other than C, H or S (-S-))\n"},"value":null,"units":"days","valueType":"ESTIMATED"},"selectedValue":{"value":null,"units":"days","valueType":"ESTIMATED"}}},"aerosolAdsorptionFraction":{"type":"object","example":{"parameters":{"logKoa":{"value":8.764839407300142,"units":"","valueType":"ESTIMATED"},"subcooledVaporPressure":{"value":0.000001462504883420479,"units":"","valueType":"ESTIMATED"}},"estimatedValue":{"model":{"mackayParticleGasPartitionCoefficient":0.015384564014157286,"koaParticleGasPartitionCoefficient":0.00014283656821297821,"mackayAdsorptionFraction":0.5517233120928978,"koaAdsorptionFraction":0.011297826041040699,"jungePankowAdsorptionFraction":0.35719860040833323},"value":0.5517233120928978,"units":"","valueType":"ESTIMATED"},"selectedValue":{"value":0.5517233120928978,"units":"","valueType":"ESTIMATED"}}},"atmosphericHalfLife":{"type":"object","example":{"parameters":{"smiles":"CN1C(=O)N(C)c2ncn(C)c2C1(=O)","cas":"000058-08-2","hydroxylRadicalConcentration":1500000,"ozoneConcentration":700000000000,"twelveHourDay":true},"estimatedValue":{"model":{"models":[{"type":"Hydroxyl Radical Reaction","rateConstant":1.9418519973754882e-11,"halfLifeHours":6.60976505279541,"factors":[{"type":"Hydrogen Abstraction","value":1.2512000799179077,"unit":"E-12 cm3/molecule-sec"},{"type":"Reaction with N, S and -OH","value":1,"unit":"E-12 cm3/molecule-sec"},{"type":"Addition to Triple Bonds","value":0,"unit":"E-12 cm3/molecule-sec"},{"type":"Addition to Olefinic Bonds","value":0,"unit":"E-12 cm3/molecule-sec"},{"type":"Addition to Aromatic Rings","value":17.167320251464844,"unit":"E-12 cm3/molecule-sec"},{"type":"Addition to Fused Rings","value":0,"unit":"E-12 cm3/molecule-sec"}]},{"type":"Ozone Reaction","rateConstant":0,"halfLifeHours":0,"factors":null},{"type":"Overall Reaction","rateConstant":19.418519973754883,"halfLifeHours":6.60976505279541,"factors":null}],"notes":"** Designates Estimation(s) Using ASSUMED Value(s)\n               ******  NO OZONE REACTION ESTIMATION ******\n               (ONLY Olefins and Acetylenes are Estimated)","output":"SMILES : CN1C(=O)N(C)c2ncn(C)c2C1(=O)\nMOL FOR: C8 H10 N4 O2 \nMOL WT : 194.19\n------------------- SUMMARY (AOP v1.93): HYDROXYL RADICALS (25 °C) --------\nHydrogen Abstraction       =   1.2512 E-12 cm3/molecule-sec\n**Reaction with N, S and -OH =   1.0000 E-12 cm3/molecule-sec\nAddition to Triple Bonds   =   0.0000 E-12 cm3/molecule-sec\nAddition to Olefinic Bonds =   0.0000 E-12 cm3/molecule-sec\n**Addition to Aromatic Rings =  17.1673 E-12 cm3/molecule-sec\nAddition to Fused Rings    =   0.0000 E-12 cm3/molecule-sec\n\n   OVERALL OH Rate Constant =  19.4185 E-12 cm3/molecule-sec\n   HALF-LIFE =     0.551 Days (12-hr day; 1.500E6 OH/cm3)\n   HALF-LIFE =     6.610 Hrs\n........................  ** Designates Estimation(s) Using ASSUMED Value(s)\n------------------- SUMMARY (AOP v1.93): OZONE REACTION (25 °C) -----------\n\n               ******  NO OZONE REACTION ESTIMATION ******\n               (ONLY Olefins and Acetylenes are Estimated)\n\n\nHydrogen Abstraction Calculation:\n Kprim = 0.136 F(-N-C(=O))=0.136(4.100)= 0.558\n Kprim = 0.136 F(-N-C(=O))=0.136(4.100)= 0.558\n Kprim = 0.136 F(-Aromatic)=0.136(1.000)= 0.136\n H Abstraction TOTAL = 1.251 E-12 cm3/molecule-sec\n\n\nReaction Rates With Nitrogen, Sulfur and -OH:\n K(-NC(=O)N **) =  1.000 E-12 cm3/molecule-sec\n   ...................................ASSUMED Values designated by: **\n\n\nOH Addition to Aromatic Rings Calculation:\nEs+ = sm+(-N< **) + sm+(-C(=O)- **) +  = 0.240\nMost negative Es+ = 0.240\n Log Kar = -10.4437 - 1.34(Es+) cm3/molecule-sec\n            where -10.4437 is the measured parent value for imidazole\n  Ring #1 Kar = 17.167 E-12 cm3/molecule-sec\n TOTAL Kar =  17.1673 E-12 cm3/molecule-sec\n   ...................................ASSUMED Values designated by: **\n"},"value":6.60976505279541,"units":"hours","valueType":"ESTIMATED"},"estimatedHydroxylRadicalReactionRateConstant":{"model":{"type":"Hydroxyl Radical Reaction","rateConstant":1.9418519973754882e-11,"halfLifeHours":6.60976505279541,"factors":[{"type":"Hydrogen Abstraction","value":1.2512000799179077,"unit":"E-12 cm3/molecule-sec"},{"type":"Reaction with N, S and -OH","value":1,"unit":"E-12 cm3/molecule-sec"},{"type":"Addition to Triple Bonds","value":0,"unit":"E-12 cm3/molecule-sec"},{"type":"Addition to Olefinic Bonds","value":0,"unit":"E-12 cm3/molecule-sec"},{"type":"Addition to Aromatic Rings","value":17.167320251464844,"unit":"E-12 cm3/molecule-sec"},{"type":"Addition to Fused Rings","value":0,"unit":"E-12 cm3/molecule-sec"}]},"value":1.9418519973754882e-11,"units":"cm3/molecule-sec","valueType":"ESTIMATED"},"estimatedOzoneReactionRateConstant":{"model":{"type":"Ozone Reaction","rateConstant":0,"halfLifeHours":0,"factors":null},"value":0,"units":"cm3/molecule-sec","valueType":"ESTIMATED"},"experimentalHydroxylRadicalReactionRateConstantValues":[],"experimentalOzoneReactionRateConstantValues":[],"experimentalNitrateReactionRateConstantValues":[],"selectedHydroxylRadicalReactionRateConstant":{"value":1.9418519973754882e-11,"units":"cm3/molecule-sec","valueType":"ESTIMATED"},"selectedOzoneReactionRateConstantValues":{"value":0,"units":"cm3/molecule-sec","valueType":"ESTIMATED"}}},"logKoc":{"type":"object","example":{"parameters":{"smiles":"CN1C(=O)N(C)c2ncn(C)c2C1(=O)","cas":"000058-08-2","logKow":{"value":-0.07,"units":null,"valueType":"EXPERIMENTAL"}},"experimentalValues":[],"estimatedValue":{"model":{"logKoc":1,"models":[{"firstOrderMCI":6.536581516265869,"name":"MCI","factors":[{"fragmentCount":1,"trainingCount":154,"maxFragmentCount":2,"description":"Nitrogen to non-fused aromatic ring ...","coefficient":-0.5225099921226501,"totalCoefficient":-0.5225099921226501},{"fragmentCount":1,"trainingCount":57,"maxFragmentCount":1,"description":"Urea  (N-CO-N)  .......................","coefficient":-1.0037939548492432,"totalCoefficient":-1.0037939548492432},{"fragmentCount":2,"trainingCount":133,"maxFragmentCount":5,"description":"Nitrogen to Carbon (aliphatic) (-N-C)..","coefficient":-0.21273000538349152,"totalCoefficient":-0.42546001076698303},{"fragmentCount":1,"trainingCount":17,"maxFragmentCount":1,"description":"Aromatic ring with 2 nitrogens  .......","coefficient":-0.596418023109436,"totalCoefficient":-0.596418023109436},{"fragmentCount":1,"trainingCount":20,"maxFragmentCount":1,"description":"Misc (C=O) Group (aliphatic attach)....","coefficient":-1.6046719551086426,"totalCoefficient":-1.6046719551086426}],"nonCorrectedLogKoc":4.007319927215576,"correctedLogKoc":1,"koc":10},{"logKow":-0.07000000029802322,"name":"Kow","factors":[{"fragmentCount":1,"trainingCount":0,"maxFragmentCount":0,"description":"Nitrogen to non-fused aromatic ring ...","coefficient":-0.021606000140309334,"totalCoefficient":-0.021606000140309334},{"fragmentCount":1,"trainingCount":0,"maxFragmentCount":0,"description":"Urea  (N-CO-N)  .......................","coefficient":-0.010230000130832195,"totalCoefficient":-0.010230000130832195},{"fragmentCount":2,"trainingCount":0,"maxFragmentCount":0,"description":"Nitrogen to Carbon (aliphatic) (-N-C)..","coefficient":-0.021787000820040703,"totalCoefficient":-0.043574001640081406},{"fragmentCount":1,"trainingCount":0,"maxFragmentCount":0,"description":"Aromatic ring with 2 nitrogens  .......","coefficient":0.3984239995479584,"totalCoefficient":0.3984239995479584},{"fragmentCount":1,"trainingCount":0,"maxFragmentCount":0,"description":"Misc (C=O) Group (aliphatic attach)....","coefficient":-0.2292809933423996,"totalCoefficient":-0.2292809933423996}],"nonCorrectedLogKoc":0.8863809108734131,"correctedLogKoc":0.9801139235496521,"koc":9.552431106567383}],"notes":"","output":"MOL FOR: C8 H10 N4 O2 \nMOL WT : 194.19\n---------------------------  KOCWIN v2.01 Results  ---------------------------\n\n  Koc Estimate from MCI:\n  ---------------------\n         First Order Molecular Connectivity Index  ........... :  6.537\n         Non-Corrected Log Koc (0.5213 MCI + 0.60)  .......... :  4.0073\n         Fragment Correction(s):\n                  1   Nitrogen to non-fused aromatic ring ...  : -0.5225\n                  1   Urea  (N-CO-N)  .......................  : -1.0038\n                  2   Nitrogen to Carbon (aliphatic) (-N-C)..  : -0.4255\n                  1   Aromatic ring with 2 nitrogens  .......  : -0.5964\n                  1   Misc (C=O) Group (aliphatic attach)....  : -1.6047\n         Corrected Log Koc  .................................. : -0.1455\n         Over Correction Adjustment to Lower Limit Log Koc ... :  1.0000\n\n                         Estimated Koc:  10.00  L/kg   <===========\n\n  Koc Estimate from Log Kow:\n  -------------------------\n         Log Kow  (User entered   )  ......................... : -0.07\n         Non-Corrected Log Koc (0.55313 logKow + 0.9251)  .... :  0.8864\n         Fragment Correction(s):\n                  1   Nitrogen to non-fused aromatic ring ...  : -0.0216\n                  1   Urea  (N-CO-N)  .......................  : -0.0102\n                  2   Nitrogen to Carbon (aliphatic) (-N-C)..  : -0.0436\n                  1   Aromatic ring with 2 nitrogens  .......  :  0.3984\n                  1   Misc (C=O) Group (aliphatic attach)....  : -0.2293\n         Corrected Log Koc  .................................. :  0.9801\n\n                         Estimated Koc:  9.552  L/kg   <===========\n\n"},"value":1,"units":"L/kg","valueType":"ESTIMATED"},"selectedValue":{"value":1,"units":"L/kg","valueType":"ESTIMATED"}}},"hydrolysis":{"type":"object","example":{"halfLives":[{"ph":7,"value":0,"unit":null,"baseCatalyzed":true,"acidCatalyzed":false,"phosphorusEster":false,"isomer":null},{"ph":7,"value":0,"unit":null,"baseCatalyzed":false,"acidCatalyzed":true,"phosphorusEster":false,"isomer":null},{"ph":7,"value":0,"unit":null,"baseCatalyzed":false,"acidCatalyzed":false,"phosphorusEster":false,"isomer":null},{"ph":7,"value":0,"unit":null,"baseCatalyzed":false,"acidCatalyzed":true,"phosphorusEster":true,"isomer":null},{"ph":7,"value":0,"unit":null,"baseCatalyzed":false,"acidCatalyzed":true,"phosphorusEster":false,"isomer":null},{"ph":8,"value":0,"unit":null,"baseCatalyzed":true,"acidCatalyzed":false,"phosphorusEster":false,"isomer":null}],"phosphorusEsterHalfLives":[],"fragments":[{"type":"Carbonyl Urea","visual":"","groups":[]}],"baseCatalyzedRateConstant":0,"acidCatalyzedRateConstant":0,"acidCatalyzedRateConstantForTransIsomer":0,"neutralRateConstant":0,"output":"SMILES : CN1C(=O)N(C)c2ncn(C)c2C1(=O)\nMOL FOR: C8 H10 N4 O2 \nMOL WT : 194.19\n--------------------------- HYDROWIN v2.00 Results ---------------------------\n Hydrolyzable Function detected:  Carbonyl Urea     \n\n  -N-C(=O)-N-C(=O)\n\n    Data for carbonyl urea pesticides (such as Diflubenzuron, Flufenoxuron,\n    Lufenuron, Teflubenzuron and Triflumuron) indicate the following half-\n    lives (25 °C):\n\n           pH5, pH7   30-500 days\n             pH9      1-70 days\n\n    See the on-line User Guide help file for experimental rate data.\n\n\n"}},"bioconcentration":{"type":"object","example":{"parameters":{"smiles":"CN1C(=O)N(C)c2ncn(C)c2C1(=O)","cas":"000058-08-2","logKow":{"value":-0.07,"units":null,"valueType":"EXPERIMENTAL"}},"bioconcentrationFactor":3.16,"experimentalBioconcentrationFactor":null,"logBioconcentrationFactor":0.5,"biotransformationHalfLife":0.02,"bioaccumulationFactor":0.94,"logBioaccumulationFactor":-0.03,"biotransformationFactors":[{"type":"Fragmant","description":"Urea   [N-C(=O)-N]","fragmentCount":1,"coefficient":-1.2548792362213135,"totalCoefficient":-1.2548792362213135,"trainingCount":3,"maxFragmentCount":1},{"type":"Fragmant","description":"Aromatic-H","fragmentCount":1,"coefficient":0.2663780748844147,"totalCoefficient":0.2663780748844147,"trainingCount":305,"maxFragmentCount":15},{"type":"Fragmant","description":"Methyl  [-CH3]","fragmentCount":3,"coefficient":0.2451052963733673,"totalCoefficient":0.7353159189224243,"trainingCount":170,"maxFragmentCount":12},{"type":"Fragmant","description":"Number of fused acyclic rings","fragmentCount":1,"coefficient":0.6476629972457886,"totalCoefficient":0.6476629972457886,"trainingCount":7,"maxFragmentCount":6},{"type":"Fragmant","description":"Number of fused 5-carbon aromatic rings","fragmentCount":1,"coefficient":0,"totalCoefficient":0,"trainingCount":47,"maxFragmentCount":10},{"type":"LogKow","description":"Log Kow = -0.07  used for calc","fragmentCount":0,"coefficient":0.30734214186668396,"totalCoefficient":-0.02151395007967949,"trainingCount":0,"maxFragmentCount":0},{"type":"MolWt","description":"Molecular Weight Parameter","fragmentCount":0,"coefficient":0,"totalCoefficient":-0.49797889590263367,"trainingCount":0,"maxFragmentCount":0},{"type":"Constant","description":"Equation Constant","fragmentCount":0,"coefficient":0,"totalCoefficient":-1.537068486213684,"trainingCount":0,"maxFragmentCount":0},{"type":"Result","description":"LOG Bio Half-Life (days)","fragmentCount":0,"coefficient":0,"totalCoefficient":-1.662083625793457,"trainingCount":0,"maxFragmentCount":0},{"type":"Result","description":"Bio Half-Life (days)","fragmentCount":0,"coefficient":0,"totalCoefficient":0.021772904321551323,"trainingCount":0,"maxFragmentCount":0},{"type":"Note","description":"Bio Half-Life Normalized to 10 g fish at 15 °C","fragmentCount":0,"coefficient":0,"totalCoefficient":0,"trainingCount":0,"maxFragmentCount":0}],"biotransformationRateConstants":[{"type":"KMRateConstant","value":31.835311889648438,"unit":"/day (10 gram fish)"},{"type":"KMRateConstant","value":17.902311325073242,"unit":"/day (100 gram fish)"},{"type":"KMRateConstant","value":10.067209243774414,"unit":"/day (1 kg fish)"},{"type":"KMRateConstant","value":5.661208152770996,"unit":"/day (10 kg fish)"}],"bioconcentrationFactors":[{"type":"Correction","description":"Correction Factors Not Used for Log Kow < 1","fragmentCount":1,"coefficient":0,"totalCoefficient":0,"trainingCount":0,"maxFragmentCount":0}],"biocontrationFactorEquation":"Log BCF = 0.50","biocontrationFactorEquationSum":0.5,"arnotGobasBcfBafEstimates":[{"trophicLevel":"Upper Trophic","trophicLevelNote":null,"bioconcentrationFactor":0.9351970505523435,"logBioconcentrationFactor":-0.02909687153276656,"bioaccumulationFactor":0.9351970506649495,"logBioaccumulationFactor":-0.029096871480473647,"unit":"L/kg wet-wt"},{"trophicLevel":"Mid Trophic","trophicLevelNote":null,"bioconcentrationFactor":0.9693678503721508,"logBioconcentrationFactor":-0.013511387994220045,"bioaccumulationFactor":0.9693679070601059,"logBioaccumulationFactor":-0.013511362596982695,"unit":"L/kg wet-wt"},{"trophicLevel":"Lower Trophic","trophicLevelNote":null,"bioconcentrationFactor":0.9758604710058637,"logBioconcentrationFactor":-0.01061227352601613,"bioaccumulationFactor":0.9758620314934194,"logBioaccumulationFactor":-0.010611579051126729,"unit":"L/kg wet-wt"},{"trophicLevel":"Upper Trophic","trophicLevelNote":"where Km = 0","bioconcentrationFactor":0.9840414972267122,"logBioconcentrationFactor":-0.006986586897343411,"bioaccumulationFactor":0.9852081383288067,"logBioaccumulationFactor":-0.006472009321064206,"unit":"L/kg wet-wt"}],"notes":"","output":"MOL FOR: C8 H10 N4 O2 \nMOL WT : 194.19\n--------------------------------- BCFBAF v3.02 --------------------------------\nSummary Results:\n  Log BCF (regression-based estimate):  0.50  (BCF = 3.16 L/kg wet-wt)\n  Biotransformation Half-Life (days) :  0.0218  (normalized to 10 g fish)\n  Log BAF (Arnot-Gobas upper trophic):  -0.03  (BAF = 0.935 L/kg wet-wt)\n\n=============================\nBCF (Bioconcentration Factor):\n=============================\nLog Kow  (estimated)  :  0.16\nLog Kow used by BCF estimates:  -0.07\n\nEquation Used to Make BCF estimate:\n   Log BCF = 0.50\n\n      Correction(s):                    Value\n       Correction Factors Not Used for Log Kow < 1\n\n   Estimated Log BCF =  0.500  (BCF = 3.162 L/kg wet-wt)\n\n===========================================================\nWhole Body Primary Biotransformation Rate Estimate for Fish:\n===========================================================\n------+-----+--------------------------------------------+---------+---------\n TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION |  COEFF  |  VALUE  \n------+-----+--------------------------------------------+---------+---------\n Frag |  1  |  Urea   [N-C(=O)-N]                        | -1.2549 | -1.2549\n Frag |  1  |  Aromatic-H                                |  0.2664 |  0.2664\n Frag |  3  |  Methyl  [-CH3]                            |  0.2451 |  0.7353\n Frag |  1  |  Number of fused acyclic rings             |  0.6477 |  0.6477\n Frag |  1  |  Number of fused 5-carbon aromatic rings   |  0.0000 |  0.0000\n L Kow|  *  |  Log Kow =  -0.07 ( used for calc )        |  0.3073 | -0.0215\n MolWt|  *  |  Molecular Weight Parameter                |         | -0.4980\n Const|  *  |  Equation Constant                         |         | -1.5371\n============+============================================+=========+=========\n   RESULT   |        LOG Bio Half-Life (days)            |         | -1.6621\n   RESULT   |            Bio Half-Life (days)            |         | 0.02177\n   NOTE     |  Bio Half-Life Normalized to 10 g fish at 15 °C   |\n============+============================================+=========+=========\n\nBiotransformation Rate Constant:\n kM (Rate Constant):  31.84 /day (10 gram fish)   \n kM (Rate Constant):  17.90 /day (100 gram fish)   \n kM (Rate Constant):  10.07 /day (1 kg fish)   \n kM (Rate Constant):  5.661 /day (10 kg fish)   \n\nArnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):\n   Estimated Log BCF (upper trophic) =  -0.029  (BCF = 0.9352 L/kg wet-wt)\n   Estimated Log BAF (upper trophic) =  -0.029  (BAF = 0.9352 L/kg wet-wt)\n   Estimated Log BCF (mid trophic)   =  -0.014  (BCF = 0.9694 L/kg wet-wt)\n   Estimated Log BAF (mid trophic)   =  -0.014  (BAF = 0.9694 L/kg wet-wt)\n   Estimated Log BCF (lower trophic) =  -0.011  (BCF = 0.9759 L/kg wet-wt)\n   Estimated Log BAF (lower trophic) =  -0.011  (BAF = 0.9759 L/kg wet-wt)\n\n Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):\n   Estimated Log BCF (upper trophic) =  -0.007  (BCF = 0.9840 L/kg wet-wt)\n   Estimated Log BAF (upper trophic) =  -0.006  (BAF = 0.9852 L/kg wet-wt)\n\n "}},"waterVolatilization":{"type":"object","example":{"parameters":{"molecularWeight":194.1909173958447,"henrysLawConstant":{"value":3.5785985286196365e-11,"units":"atm-m3/mol","valueType":"ESTIMATED"},"riverWaterDepthMeters":1,"riverWindVelocityMetersPerSecond":5,"riverCurrentVelocityMetersPerSecond":1,"lakeWindVelocityMetersPerSecond":0.5,"lakeCurrentVelocityMetersPerSecond":0.05000000074505806,"lakeWaterDepthMeters":1},"riverHalfLifeHours":22805544.39832898,"lakeHalfLifeHours":248787873.59740692}},"sewageTreatmentModel":{"type":"object","example":{"parameters":{"molecularWeight":{"value":194.1909173958447,"units":"g/mol","valueType":"NONE"},"henrysLawConstant":{"value":3.5785985286196365e-11,"units":"atm-m3/mol","valueType":"ESTIMATED"},"waterSolubility":{"value":21600,"units":"mg/L","valueType":"EXPERIMENTAL"},"vaporPressure":{"value":9e-7,"units":"mmHg","valueType":"EXPERIMENTAL"},"logKow":{"value":-0.07,"units":null,"valueType":"EXPERIMENTAL"},"biowin3":{"value":2.770026355981827,"units":"","valueType":"NONE"},"biowin5":{"value":0.36835239638458006,"units":"","valueType":"NONE"},"halfLifeHoursPrimaryClarifier":{"value":10000,"units":"hours","valueType":"USER_PROVIDED"},"halfLifeHoursAerationVessel":{"value":10000,"units":"hours","valueType":"USER_PROVIDED"},"halfLifeHoursSettlingTank":{"value":10000,"units":"hours","valueType":"USER_PROVIDED"}},"model":{"Influent":{"MassPerHour":10,"MolPerHour":0.051495712250471115,"Percent":100},"PrimarySludge":{"MassPerHour":0.025154972623798278,"MolPerHour":0.00012953732793954,"Percent":0.2515497172629119},"WasteSludge":{"MassPerHour":0.15062879707396992,"MolPerHour":0.0007756737475138241,"Percent":1.5062879169966819},"TotalSludge":{"MassPerHour":0.1757837696977682,"MolPerHour":0.0009052110754533641,"Percent":1.7578376342595938},"PrimVloitilization":{"MassPerHour":1.950665660072092e-8,"MolPerHour":1.0045092121074381e-10,"Percent":1.950665660072092e-7},"SettlingVloitilization":{"MassPerHour":5.315927912820551e-8,"MolPerHour":2.7374750417916103e-10,"Percent":5.315927912820551e-7},"AerationOffGas":{"MassPerHour":1.3098831629704952e-7,"MolPerHour":6.745336891508423e-10,"Percent":0.000001309883116235027},"TotalAir":{"MassPerHour":2.0365425202597595e-7,"MolPerHour":1.0487321145407472e-9,"Percent":0.0000020365424735242915},"PrimBiodeg":{"MassPerHour":0.0017583564798833043,"MolPerHour":0.000009054782264154425,"Percent":0.017583564798833044},"SettlingBiodeg":{"MassPerHour":0.000526722484340111,"MolPerHour":0.000002712395048386729,"Percent":0.005267224843401109},"AerationBiodeg":{"MassPerHour":0.00693577475671776,"MolPerHour":0.000035716267420054594,"Percent":0.0693577475671776},"TotalBiodeg":{"MassPerHour":0.009220853720941176,"MolPerHour":0.00004748344473259575,"Percent":0.09220853720941175},"FinalEffluent":{"MassPerHour":9.814996010849045,"MolPerHour":0.05054302288446113,"Percent":98.14995660658703},"TotalRemoval":{"MassPerHour":0.18500398915095495,"MolPerHour":0.0009526930913002843,"Percent":1.8500398915095493},"PrimaryRateConstant":{"MassPerHour":0.035782571882009506,"MolPerHour":19.36697006225586,"Percent":10000},"AerationRateConstant":{"MassPerHour":0.035782571882009506,"MolPerHour":19.36697006225586,"Percent":10000},"SettlingRateConstant":{"MassPerHour":0.035782571882009506,"MolPerHour":19.36697006225586,"Percent":10000},"CalculationVariables":[194.19091796875,21600,0.00011999013077002019,1.1842105074322262e-9,8.999999749903509e-7,3.578598477861306e-11,1.4635403999818664e-9,0.8511380553245544,-0.07000000029802322,0.9702275991439819,25,0]}}},"fugacityModel":{"type":"object","example":{"parameters":{"henrysLawConstant":{"value":3.5785985286196365e-11,"units":"atm-m3/mol","valueType":"ESTIMATED"},"logKow":{"value":-0.07,"units":null,"valueType":"EXPERIMENTAL"},"logKoc":{"value":1,"units":"L/kg","valueType":"ESTIMATED"},"molecularWeight":{"value":194.1909173958447,"units":"g/mol","valueType":"NONE"},"meltingPoint":{"value":236.1,"units":"celsius","valueType":"EXPERIMENTAL"},"vaporPressure":{"value":9e-7,"units":"mmHg","valueType":"EXPERIMENTAL"},"waterSolubility":{"value":21600,"units":"mg/L","valueType":"EXPERIMENTAL"},"atmosphericHydroxylRateConstant":{"value":1.9418519973754882e-11,"units":"cm3/molecule-sec","valueType":"ESTIMATED"},"ultimateBiodegradation":{"value":2.770026355981827,"units":"","valueType":"NONE"},"halfLifeAir":{"value":0,"units":"hours","valueType":"USER_PROVIDED"},"halfLifeWater":{"value":0,"units":"hours","valueType":"USER_PROVIDED"},"halfLifeSoil":{"value":0,"units":"hours","valueType":"USER_PROVIDED"},"halfLifeSediment":{"value":0,"units":"hours","valueType":"USER_PROVIDED"},"emissionRateAir":{"value":1000,"units":"kg/hour","valueType":"USER_PROVIDED"},"emissionRateWater":{"value":1000,"units":"kg/hour","valueType":"USER_PROVIDED"},"emissionRateSoil":{"value":1000,"units":"kg/hour","valueType":"USER_PROVIDED"},"emissionRateSediment":{"value":0,"units":"kg/hour","valueType":"USER_PROVIDED"},"advectionTimeAir":{"value":100,"units":"hours","valueType":"USER_PROVIDED"},"advectionTimeWater":{"value":1000,"units":"hours","valueType":"USER_PROVIDED"},"advectionTimeSoil":{"value":0,"units":"hours","valueType":"USER_PROVIDED"},"advectionTimeSediment":{"value":50000,"units":"hours","valueType":"USER_PROVIDED"}},"model":{"Air":[{"MassAmount":0.0007620265127359418,"HalfLife":13.217622507460131,"Emissions":1000},null,null,null,null,null,null],"Water":[{"MassAmount":30.556838179858865,"HalfLife":360,"Emissions":1000},null,null,null,null,null,null],"Soil":[{"MassAmount":69.37359709933165,"HalfLife":720,"Emissions":1000},null,null,null,null,null,null],"Sediment":[{"MassAmount":0.06880269429677424,"HalfLife":3240,"Emissions":0},null,null,null,null,null,null],"Persistence":640.1454230623793,"aEmissionArray":[0,0,0,0],"aAdvectionTimeArray":[0,0,0,0],"aFugacities":[3.575391208693135e-15,1.0499890844852798e-16,4.905020502561516e-15,9.533154848621887e-17],"aReaction":[0.7672729215513832,1129.6373610114526,1282.3153804377462,0.2826139331941573],"aAdvection":[0.1463423353140297,586.8246031228325,0,0.026426237909064062],"aReactionPercent":[0.025575764051712774,37.654578700381755,42.74384601459154,0.009420464439805244],"aAdvectionPercent":[0.00487807784380099,19.560820104094418,0,0.0008808745969688021],"aSums":[582.5727521875341,80.43342094346482,19.56657905653519],"aTimes":[640.1454230623793,795.8699450472532,3271.626691680539],"HalfLifeArray":[13.217622507460131,360,720,3240],"HalfLifeFactorArray":[0,0,0,0],"Emission":[1000,1000,1000,0],"AdvectionTimesArray":[100,1000,0,50000],"aNotes":[]}}},"dermalPermeability":{"type":"object","example":{"parameters":{"smiles":"CN1C(=O)N(C)c2ncn(C)c2C1(=O)","logKow":{"value":-0.07,"units":null,"valueType":"EXPERIMENTAL"},"molecularWeight":{"value":194.1909173958447,"units":"g/mol","valueType":"NONE"},"dermalPermeabilityCoefficient":{"value":-999,"units":"cm/hr","valueType":"USER_PROVIDED"},"waterConcentrationMgPerLiter":{"value":21600,"units":"mg/L","valueType":"EXPERIMENTAL"},"eventDurationHours":0.58,"fractionAbsorbedWater":1,"skinSurfaceAreaCm2":18000,"exposureEventsPerDay":1,"exposureDurationYears":30,"exposureDaysPerYear":350,"bodyWeightKg":70,"averagingTimeDays":25550},"dermalPermeabilityCoefficient":0.00011445527887163642,"dermalAbsorbedDose":629003.4926954005,"dermalAbsorbedDosePerEvent":5952.23675495092,"lagTimePerEventHours":1.3082533832903236,"timeToReachSteadyStateHours":3.1398081198967764,"output":"MOL FOR: C8 H10 N4 O2 \nMOL WT : 194.19\n------------------------------ Dermwin v2.02 ----------------------------------\nLog Kow  (estimated)  :  0.16\nLog Kow (User) :  -0.07   (used in Kp calculations)\n\nGENERAL Equation:   log Kp = -2.80 + 0.66 log Kow - 0.0056 MW\n    Kp (predicted): 0.000114  cm/hr\n\nDermally Absorbed Dose per Event for Organic Compounds - Water Contact:\n   Water Conc (mg/cm3): 2.16e+07  (entered by user)\n   Event Duration (hr): 0.580\n   Fraction Absorbed  : 1.0000\n\n   DA(event):  5.95e+03 mg/cm²-event (using eqn 3.2 & 3.3)\n                   (tau = 1.31 hr,  t* = 3.14 hr)\n\nDermally Absorbed Dose (70.00 kg Human) - Water Contact:\n   DAD:  6.29e+05 mg/kg-day (using eqn 3.1)\n      using:\n        SA: 18000.0 cm²  (skin surface area)\n        EV: 1.00 event/day  (event freq)\n        ED: 30.0 years  (exposure duration)\n        EF: 350.0 day/year  (exposure freq)\n        BW: 70.00 kg  (body weight)\n        AT: 25550.00 days  (averaging time)\n\n"}},"logKowAnalogs":{"type":"object","example":[]},"analogs":{"type":"object","example":["000058-08-2","000058-55-9","000611-59-6","006136-37-4","111079-49-3","000000-16-8","031542-48-0","118024-67-2","125573-05-9","028822-58-4","000069-89-6","000083-67-0","000552-62-5","001076-22-8","041078-01-7","041078-02-8","041078-03-9"]}}
       