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2-Phenylethyl hexanoate
CCCCCC(=O)OCCc1ccccc1
InChI=1S/C14H20O2/c1-2-3-5-10-14(15)16-12-11-13-8-6-4-7-9-13/h4,6-9H,2-3,5,10-12H2,1H3
BUYNWUMUDHPPDS-UHFFFAOYSA-N
CSID:55313, http://www.chemspider.com/Chemical-Structure.55313.html (accessed 19:00, Apr 25, 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) = 4.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 300.23 (Adapted Stein & Brown method) Melting Pt (deg C): 52.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00108 (Modified Grain method) Subcooled liquid VP: 0.00193 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): 4.582 log Kow used: 4.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.543 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.84E-005 atm-m3/mole Group Method: 1.31E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.833E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.54 (KowWin est) Log Kaw used: -2.622 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.162 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1080 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0980 (weeks ) Biowin4 (Primary Survey Model) : 3.9643 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6333 Biowin6 (MITI Non-Linear Model): 0.7781 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3598 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): 0.257 Pa (0.00193 mm Hg) Log Koa (Koawin est ): 7.162 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.17E-005 Octanol/air (Koa) model: 3.56E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000421 Mackay model : 0.000932 Octanol/air (Koa) model: 0.000285 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.3303 E-12 cm3/molecule-sec Half-Life = 0.867 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.409 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000676 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2990 Log Koc: 3.476 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 = 2.793 (BCF = 620.9) log Kow used: 4.54 (estimated) Volatilization from Water: Henry LC: 1.31E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 67.85 hours (2.827 days) Half-Life from Model Lake : 864.7 hours (36.03 days) Removal In Wastewater Treatment: Total removal: 58.29 percent Total biodegradation: 0.54 percent Total sludge adsorption: 57.48 percent Total to Air: 0.28 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.55 20.8 1000 Water 21.1 360 1000 Soil 68.5 720 1000 Sediment 8.83 3.24e+003 0 Persistence Time: 508 hr
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