Methyl 3-hydroxybenzoate
COC(=O)c1cccc(c1)O
InChI=1S/C8H8O3/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5,9H,1H3
YKUCHDXIBAQWSF-UHFFFAOYSA-N
CSID:79453, http://www.chemspider.com/Chemical-Structure.79453.html (accessed 06:42, Apr 18, 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) = 2.00 Log Kow (Exper. database match) = 1.89 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 252.18 (Adapted Stein & Brown method) Melting Pt (deg C): 51.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000683 (Modified Grain method) MP (exp database): 73 deg C BP (exp database): 281 deg C Subcooled liquid VP: 0.00194 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): 6864 log Kow used: 1.89 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4250.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.61E-009 atm-m3/mole Group Method: 2.23E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.992E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.89 (exp database) Log Kaw used: -6.831 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.721 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9651 Biowin2 (Non-Linear Model) : 0.9971 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0595 (weeks ) Biowin4 (Primary Survey Model) : 3.8969 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7007 Biowin6 (MITI Non-Linear Model): 0.8275 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6274 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): 0.259 Pa (0.00194 mm Hg) Log Koa (Koawin est ): 8.721 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.16E-005 Octanol/air (Koa) model: 0.000129 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000419 Mackay model : 0.000927 Octanol/air (Koa) model: 0.0102 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.7288 E-12 cm3/molecule-sec Half-Life = 1.384 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.607 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000673 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 125.6 Log Koc: 2.099 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.495E-002 L/mol-sec Kb Half-Life at pH 8: 107.024 days Kb Half-Life at pH 7: 2.930 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.755 (BCF = 5.692) log Kow used: 1.89 (expkow database) Volatilization from Water: Henry LC: 2.23E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.239E+005 hours (1.349E+004 days) Half-Life from Model Lake : 3.533E+006 hours (1.472E+005 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.06 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 0.0429 33.2 1000 Water 24.2 360 1000 Soil 75.7 720 1000 Sediment 0.0764 3.24e+003 0 Persistence Time: 690 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.00 Log Kow (Exper. database match) = 1.89 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 252.18 (Adapted Stein & Brown method) Melting Pt (deg C): 51.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000683 (Modified Grain method) MP (exp database): 73 deg C BP (exp database): 281 deg C Subcooled liquid VP: 0.00194 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): 6864 log Kow used: 1.89 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4250.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.61E-009 atm-m3/mole Group Method: 2.23E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.992E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.89 (exp database) Log Kaw used: -6.831 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.721 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9651 Biowin2 (Non-Linear Model) : 0.9971 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0595 (weeks ) Biowin4 (Primary Survey Model) : 3.8969 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7007 Biowin6 (MITI Non-Linear Model): 0.8275 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6274 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): 0.259 Pa (0.00194 mm Hg) Log Koa (Koawin est ): 8.721 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.16E-005 Octanol/air (Koa) model: 0.000129 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000419 Mackay model : 0.000927 Octanol/air (Koa) model: 0.0102 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.7288 E-12 cm3/molecule-sec Half-Life = 1.384 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.607 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000673 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 125.6 Log Koc: 2.099 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.495E-002 L/mol-sec Kb Half-Life at pH 8: 107.024 days Kb Half-Life at pH 7: 2.930 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.755 (BCF = 5.692) log Kow used: 1.89 (expkow database) Volatilization from Water: Henry LC: 2.23E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.239E+005 hours (1.349E+004 days) Half-Life from Model Lake : 3.533E+006 hours (1.472E+005 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.06 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 0.0429 33.2 1000 Water 24.2 360 1000 Soil 75.7 720 1000 Sediment 0.0764 3.24e+003 0 Persistence Time: 690 hr
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