- Non-standard isotope
(~18~O_2_)Benzoic acid
c1ccc(cc1)C(=O)O
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/i8+2,9+2
WPYMKLBDIGXBTP-UUQIGZEMSA-N
CSID:9063169, http://www.chemspider.com/Chemical-Structure.9063169.html (accessed 23:30, Apr 16, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.87 Log Kow (Exper. database match) = 1.87 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 249.51 (Adapted Stein & Brown method) Melting Pt (deg C): 48.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00298 (Modified Grain method) MP (exp database): 122.4 deg C BP (exp database): 249.2 deg C VP (exp database): 7.00E-04 mm Hg at 25 deg C Subcooled liquid VP: 0.00643 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2493 log Kow used: 1.87 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 3400 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol (Exper. database match) = 3400 mg/L (18 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1491.2 mg/L Wat Sol (Exper. database match) = 3400.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Wat Sol (Exper. database match) = 3400.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-007 atm-m3/mole Group Method: 4.55E-008 atm-m3/mole Exper Database: 3.81E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.921E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.87 (exp database) Log Kaw used: -5.808 (exp database) Log Koa (KOAWIN v1.10 estimate): 7.678 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9944 Biowin2 (Non-Linear Model) : 0.9959 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0392 (weeks ) Biowin4 (Primary Survey Model) : 3.6842 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7669 Biowin6 (MITI Non-Linear Model): 0.8855 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8427 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.857 Pa (0.00643 mm Hg) Log Koa (Koawin est ): 7.678 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.5E-006 Octanol/air (Koa) model: 1.17E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000126 Mackay model : 0.00028 Octanol/air (Koa) model: 0.000935 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.2420 E-12 cm3/molecule-sec Half-Life = 8.612 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 103.345 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000203 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.49 Log Koc: 1.161 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.87 (expkow database) Volatilization from Water: Henry LC: 3.81E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.698E+004 hours (707.6 days) Half-Life from Model Lake : 1.854E+005 hours (7723 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.657 207 1000 Water 25.2 360 1000 Soil 74 720 1000 Sediment 0.0781 3.24e+003 0 Persistence Time: 650 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.87 Log Kow (Exper. database match) = 1.87 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 249.51 (Adapted Stein & Brown method) Melting Pt (deg C): 48.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00298 (Modified Grain method) MP (exp database): 122.4 deg C BP (exp database): 249.2 deg C VP (exp database): 7.00E-04 mm Hg at 25 deg C Subcooled liquid VP: 0.00643 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2493 log Kow used: 1.87 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 3400 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol (Exper. database match) = 3400 mg/L (18 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1491.2 mg/L Wat Sol (Exper. database match) = 3400.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Wat Sol (Exper. database match) = 3400.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-007 atm-m3/mole Group Method: 4.55E-008 atm-m3/mole Exper Database: 3.81E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.921E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.87 (exp database) Log Kaw used: -5.808 (exp database) Log Koa (KOAWIN v1.10 estimate): 7.678 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9944 Biowin2 (Non-Linear Model) : 0.9959 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0392 (weeks ) Biowin4 (Primary Survey Model) : 3.6842 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7669 Biowin6 (MITI Non-Linear Model): 0.8855 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8427 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.857 Pa (0.00643 mm Hg) Log Koa (Koawin est ): 7.678 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.5E-006 Octanol/air (Koa) model: 1.17E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000126 Mackay model : 0.00028 Octanol/air (Koa) model: 0.000935 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.2420 E-12 cm3/molecule-sec Half-Life = 8.612 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 103.345 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000203 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.49 Log Koc: 1.161 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.87 (expkow database) Volatilization from Water: Henry LC: 3.81E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.698E+004 hours (707.6 days) Half-Life from Model Lake : 1.854E+005 hours (7723 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.657 207 1000 Water 25.2 360 1000 Soil 74 720 1000 Sediment 0.0781 3.24e+003 0 Persistence Time: 650 hr
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