2-Phenylethyl butyrate
CCCC(=O)OCCc1ccccc1
InChI=1S/C12H16O2/c1-2-6-12(13)14-10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
WFNDDSQUKATKNX-UHFFFAOYSA-N
CSID:7375, http://www.chemspider.com/Chemical-Structure.7375.html (accessed 07:52, 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) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 269.08 (Adapted Stein & Brown method) Melting Pt (deg C): 32.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00859 (Modified Grain method) Subcooled liquid VP: 0.00992 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): 44.15 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.317 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.31E-005 atm-m3/mole Group Method: 6.58E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.922E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -2.869 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.419 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0130 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8617 (weeks ) Biowin4 (Primary Survey Model) : 3.7357 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6180 Biowin6 (MITI Non-Linear Model): 0.7695 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6256 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): 1.32 Pa (0.00992 mm Hg) Log Koa (Koawin est ): 6.419 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.27E-006 Octanol/air (Koa) model: 6.44E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.19E-005 Mackay model : 0.000181 Octanol/air (Koa) model: 5.15E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.5042 E-12 cm3/molecule-sec Half-Life = 1.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.505 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000132 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 878.9 Log Koc: 2.944 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.727E-002 L/mol-sec Kb Half-Life at pH 8: 103.820 days Kb Half-Life at pH 7: 2.842 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.037 (BCF = 108.8) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 6.58E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 124.8 hours (5.2 days) Half-Life from Model Lake : 1478 hours (61.57 days) Removal In Wastewater Treatment: Total removal: 14.52 percent Total biodegradation: 0.19 percent Total sludge adsorption: 14.00 percent Total to Air: 0.32 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.97 27 1000 Water 23.9 360 1000 Soil 73 720 1000 Sediment 1.17 3.24e+003 0 Persistence Time: 475 hr
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