3-Phenylpropyl acetate
CC(=O)OCCCc1ccccc1
InChI=1S/C11H14O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3
JRJGKUTZNBZHNK-UHFFFAOYSA-N
CSID:28966, http://www.chemspider.com/Chemical-Structure.28966.html (accessed 18:09, Apr 19, 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) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 252.15 (Adapted Stein & Brown method) Melting Pt (deg C): 21.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0243 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 136 log Kow used: 3.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 84.014 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.49E-005 atm-m3/mole Group Method: 4.66E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.190E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -2.992 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.052 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0196 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8927 (weeks ) Biowin4 (Primary Survey Model) : 3.7559 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6103 Biowin6 (MITI Non-Linear Model): 0.7651 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5996 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): 3.17 Pa (0.0238 mm Hg) Log Koa (Koawin est ): 6.052 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.45E-007 Octanol/air (Koa) model: 2.77E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.41E-005 Mackay model : 7.56E-005 Octanol/air (Koa) model: 2.21E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.2872 E-12 cm3/molecule-sec Half-Life = 1.152 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.820 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.49E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 454.8 Log Koc: 2.658 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.025E-001 L/mol-sec Kb Half-Life at pH 8: 78.232 days Kb Half-Life at pH 7: 2.142 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.659 (BCF = 45.56) log Kow used: 3.06 (estimated) Volatilization from Water: Henry LC: 4.66E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 169.1 hours (7.046 days) Half-Life from Model Lake : 1957 hours (81.53 days) Removal In Wastewater Treatment: Total removal: 6.47 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.10 percent Total to Air: 0.25 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.01 27.6 1000 Water 24.7 360 1000 Soil 72.8 720 1000 Sediment 0.463 3.24e+003 0 Persistence Time: 470 hr
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