4-Ethylbenzoic acid
CCc1ccc(cc1)C(=O)O
InChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)
ZQVKTHRQIXSMGY-UHFFFAOYSA-N
CSID:11589, http://www.chemspider.com/Chemical-Structure.11589.html (accessed 03:55, Mar 28, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.91 Log Kow (Exper. database match) = 2.89 Exper. Ref: Da,YZ et al. (1992) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 282.73 (Adapted Stein & Brown method) Melting Pt (deg C): 73.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000676 (Modified Grain method) MP (exp database): 112-113 deg C Subcooled liquid VP: 0.00486 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 257.8 log Kow used: 2.89 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 158.84 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-007 atm-m3/mole Group Method: 7.56E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.182E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.89 (exp database) Log Kaw used: -5.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.077 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9076 Biowin2 (Non-Linear Model) : 0.9797 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8803 (weeks ) Biowin4 (Primary Survey Model) : 3.5703 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6199 Biowin6 (MITI Non-Linear Model): 0.7331 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5186 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): 0.648 Pa (0.00486 mm Hg) Log Koa (Koawin est ): 8.077 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.63E-006 Octanol/air (Koa) model: 2.93E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000167 Mackay model : 0.00037 Octanol/air (Koa) model: 0.00234 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.4153 E-12 cm3/molecule-sec Half-Life = 3.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 37.582 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000269 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 45.35 Log Koc: 1.657 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: 2.89 (expkow database) Volatilization from Water: Henry LC: 7.56E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9492 hours (395.5 days) Half-Life from Model Lake : 1.037E+005 hours (4319 days) Removal In Wastewater Treatment: Total removal: 4.86 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.74 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 0.941 75.2 1000 Water 19.2 360 1000 Soil 79.6 720 1000 Sediment 0.263 3.24e+003 0 Persistence Time: 662 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.91 Log Kow (Exper. database match) = 2.89 Exper. Ref: Da,YZ et al. (1992) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 282.73 (Adapted Stein & Brown method) Melting Pt (deg C): 73.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000676 (Modified Grain method) MP (exp database): 112-113 deg C Subcooled liquid VP: 0.00486 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 257.8 log Kow used: 2.89 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 158.84 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-007 atm-m3/mole Group Method: 7.56E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.182E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.89 (exp database) Log Kaw used: -5.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.077 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9076 Biowin2 (Non-Linear Model) : 0.9797 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8803 (weeks ) Biowin4 (Primary Survey Model) : 3.5703 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6199 Biowin6 (MITI Non-Linear Model): 0.7331 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5186 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): 0.648 Pa (0.00486 mm Hg) Log Koa (Koawin est ): 8.077 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.63E-006 Octanol/air (Koa) model: 2.93E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000167 Mackay model : 0.00037 Octanol/air (Koa) model: 0.00234 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.4153 E-12 cm3/molecule-sec Half-Life = 3.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 37.582 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000269 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 45.35 Log Koc: 1.657 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: 2.89 (expkow database) Volatilization from Water: Henry LC: 7.56E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9492 hours (395.5 days) Half-Life from Model Lake : 1.037E+005 hours (4319 days) Removal In Wastewater Treatment: Total removal: 4.86 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.74 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 0.941 75.2 1000 Water 19.2 360 1000 Soil 79.6 720 1000 Sediment 0.263 3.24e+003 0 Persistence Time: 662 hr
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