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2-Hydroxy-2-phenylethyl butyrate
OC(COC(=O)CCC)c1ccccc1
InChI=1S/C12H16O3/c1-2-6-12(14)15-9-11(13)10-7-4-3-5-8-10/h3-5,7-8,11,13H,2,6,9H2,1H3
JJRRVTIPKOPPKI-UHFFFAOYSA-N
Date of deprecation: 11:08, 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) = 2.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 311.94 (Adapted Stein & Brown method) Melting Pt (deg C): 67.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.5E-005 (Modified Grain method) Subcooled liquid VP: 6.26E-005 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): 2437 log Kow used: 2.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2792.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.811E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.02 (KowWin est) Log Kaw used: -7.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.326 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1094 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0611 (weeks ) Biowin4 (Primary Survey Model) : 3.9106 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7774 Biowin6 (MITI Non-Linear Model): 0.8942 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9132 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): 0.00835 Pa (6.26E-005 mm Hg) Log Koa (Koawin est ): 9.326 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000359 Octanol/air (Koa) model: 0.00052 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0128 Mackay model : 0.028 Octanol/air (Koa) model: 0.0399 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.6280 E-12 cm3/molecule-sec Half-Life = 0.643 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.719 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0204 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 43.95 Log Koc: 1.643 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.266E-002 L/mol-sec Kb Half-Life at pH 8: 128.021 days Kb Half-Life at pH 7: 3.505 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.202 (BCF = 1.593) log Kow used: 2.02 (estimated) Volatilization from Water: Henry LC: 1.21E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.983E+005 hours (2.91E+004 days) Half-Life from Model Lake : 7.618E+006 hours (3.174E+005 days) Removal In Wastewater Treatment: Total removal: 2.26 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.17 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 0.0231 15.4 1000 Water 22.7 360 1000 Soil 77.2 720 1000 Sediment 0.0819 3.24e+003 0 Persistence Time: 704 hr
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