Methyl 3-phenylpropanoate
COC(=O)CCc1ccccc1
InChI=1S/C10H12O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
RPUSRLKKXPQSGP-UHFFFAOYSA-N
CSID:7360, http://www.chemspider.com/Chemical-Structure.7360.html (accessed 05:11, 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) = 2.57 Log Kow (Exper. database match) = 2.32 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 234.31 (Adapted Stein & Brown method) Melting Pt (deg C): 10.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0501 (Mean VP of Antoine & Grain methods) BP (exp database): 238.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 683.4 log Kow used: 2.32 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 266.55 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.88E-005 atm-m3/mole Group Method: 3.46E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.584E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.32 (exp database) Log Kaw used: -3.114 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.434 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0263 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9237 (weeks ) Biowin4 (Primary Survey Model) : 3.7761 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6026 Biowin6 (MITI Non-Linear Model): 0.7607 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5736 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): 6.39 Pa (0.0479 mm Hg) Log Koa (Koawin est ): 5.434 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.7E-007 Octanol/air (Koa) model: 6.67E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.7E-005 Mackay model : 3.76E-005 Octanol/air (Koa) model: 5.33E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.5676 E-12 cm3/molecule-sec Half-Life = 1.629 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.543 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.73E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 258.4 Log Koc: 2.412 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.515E-002 L/mol-sec Kb Half-Life at pH 8: 94.207 days Kb Half-Life at pH 7: 2.579 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.086 (BCF = 12.2) log Kow used: 2.32 (expkow database) Volatilization from Water: Henry LC: 3.46E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 218.1 hours (9.089 days) Half-Life from Model Lake : 2487 hours (103.6 days) Removal In Wastewater Treatment: Total removal: 2.87 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.57 percent Total to Air: 0.19 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.65 39.1 1000 Water 28 360 1000 Soil 69.2 720 1000 Sediment 0.148 3.24e+003 0 Persistence Time: 451 hr
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