2-Phenylethyl benzoate
c1ccc(cc1)CCOC(=O)c2ccccc2
InChI=1S/C15H14O2/c16-15(14-9-5-2-6-10-14)17-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2
OSORMYZMWHVFOZ-UHFFFAOYSA-N
CSID:6926, http://www.chemspider.com/Chemical-Structure.6926.html (accessed 16:06, Apr 16, 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) = 4.03 Log Kow (Exper. database match) = 4.01 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 330.98 (Adapted Stein & Brown method) Melting Pt (deg C): 80.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00011 (Modified Grain method) Subcooled liquid VP: 0.000371 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): 11.99 log Kow used: 4.01 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.1923 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.72E-006 atm-m3/mole Group Method: 5.11E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.732E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.01 (exp database) Log Kaw used: -3.818 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.828 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1249 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8085 (weeks ) Biowin4 (Primary Survey Model) : 3.6915 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4586 Biowin6 (MITI Non-Linear Model): 0.4865 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3942 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): 0.0495 Pa (0.000371 mm Hg) Log Koa (Koawin est ): 7.828 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.06E-005 Octanol/air (Koa) model: 1.65E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00219 Mackay model : 0.00483 Octanol/air (Koa) model: 0.00132 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.4623 E-12 cm3/molecule-sec Half-Life = 1.264 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.167 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00351 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5752 Log Koc: 3.760 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.656E-002 L/mol-sec Kb Half-Life at pH 8: 172.299 days Kb Half-Life at pH 7: 4.717 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.388 (BCF = 244.2) log Kow used: 4.01 (expkow database) Volatilization from Water: Henry LC: 5.11E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1725 hours (71.88 days) Half-Life from Model Lake : 1.894E+004 hours (789.4 days) Removal In Wastewater Treatment: Total removal: 30.54 percent Total biodegradation: 0.32 percent Total sludge adsorption: 30.19 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.64 30.3 1000 Water 22 360 1000 Soil 73.5 720 1000 Sediment 2.86 3.24e+003 0 Persistence Time: 527 hr
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