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2-(Hydroxymethyl)-3-methoxybenzoic acid
COc1cccc(c1CO)C(O)=O
InChI=1S/C9H10O4/c1-13-8-4-2-3-6(9(11)12)7(8)5-10/h2-4,10H,5H2,1H3,(H,11,12)
JABWEMHXJNJYFZ-UHFFFAOYSA-N
Date of deprecation: 11:20, Feb 21, 2014 Reason for deprecation: Deprecate record: there are no supporting data sources.
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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) = 0.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 347.64 (Adapted Stein & Brown method) Melting Pt (deg C): 120.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.91E-007 (Modified Grain method) Subcooled liquid VP: 6.1E-006 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): 4.431e+004 log Kow used: 0.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 82715 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.59E-013 atm-m3/mole Group Method: 3.22E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.738E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.70 (KowWin est) Log Kaw used: -10.975 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.675 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1283 Biowin2 (Non-Linear Model) : 0.9980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9863 (weeks ) Biowin4 (Primary Survey Model) : 3.7992 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8729 Biowin6 (MITI Non-Linear Model): 0.9083 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0392 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): 0.000813 Pa (6.1E-006 mm Hg) Log Koa (Koawin est ): 11.675 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00369 Octanol/air (Koa) model: 0.116 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.118 Mackay model : 0.228 Octanol/air (Koa) model: 0.903 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.9059 E-12 cm3/molecule-sec Half-Life = 0.898 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.781 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.173 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: 0.70 (estimated) Volatilization from Water: Henry LC: 3.22E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.454E+009 hours (1.023E+008 days) Half-Life from Model Lake : 2.677E+010 hours (1.116E+009 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 8.48e-006 21.6 1000 Water 36.6 360 1000 Soil 63.4 720 1000 Sediment 0.07 3.24e+003 0 Persistence Time: 595 hr
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