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Benzyl 3-phenylpropanoate
c1ccc(cc1)CCC(=O)OCc2ccccc2
InChI=1S/C16H16O2/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-10H,11-13H2
IGUMLGLEYCGKBJ-UHFFFAOYSA-N
CSID:489231, http://www.chemspider.com/Chemical-Structure.489231.html (accessed 06:49, May 10, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 343.16 (Adapted Stein & Brown method) Melting Pt (deg C): 89.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.6E-005 (Modified Grain method) Subcooled liquid VP: 0.000192 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): 5.921 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4326 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-006 atm-m3/mole Group Method: 4.45E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.456E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -4.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.487 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1182 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7775 (weeks ) Biowin4 (Primary Survey Model) : 3.6712 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3612 Biowin6 (MITI Non-Linear Model): 0.3581 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3869 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0256 Pa (0.000192 mm Hg) Log Koa (Koawin est ): 8.487 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000117 Octanol/air (Koa) model: 7.53E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00421 Mackay model : 0.00929 Octanol/air (Koa) model: 0.00599 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.6895 E-12 cm3/molecule-sec Half-Life = 0.843 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.115 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00675 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.039E+004 Log Koc: 4.017 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.693E-001 L/mol-sec Kb Half-Life at pH 8: 29.784 days Kb Half-Life at pH 7: 297.839 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.595 (BCF = 394) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 4.45E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.04E+004 hours (849.9 days) Half-Life from Model Lake : 2.226E+005 hours (9277 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 0.488 20.2 1000 Water 17.7 360 1000 Soil 77.7 720 1000 Sediment 4.16 3.24e+003 0 Persistence Time: 671 hr
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