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Methyl [4-(benzyloxy)-2-methylphenyl]acetate
Cc1cc(ccc1CC(=O)OC)OCc2ccccc2
InChI=1S/C17H18O3/c1-13-10-16(9-8-15(13)11-17(18)19-2)20-12-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3
LGLSBOAKCKFRKY-UHFFFAOYSA-N
CSID:2040668, http://www.chemspider.com/Chemical-Structure.2040668.html (accessed 07:23, Jun 5, 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) = 4.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 366.89 (Adapted Stein & Brown method) Melting Pt (deg C): 117.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.39E-006 (Modified Grain method) Subcooled liquid VP: 5.23E-005 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): 3.075 log Kow used: 4.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.77898 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.46E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.392E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.42 (KowWin est) Log Kaw used: -5.516 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.936 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1624 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5562 (weeks-months) Biowin4 (Primary Survey Model) : 3.6316 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4431 Biowin6 (MITI Non-Linear Model): 0.3844 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0602 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): 0.00697 Pa (5.23E-005 mm Hg) Log Koa (Koawin est ): 9.936 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00043 Octanol/air (Koa) model: 0.00212 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0153 Mackay model : 0.0333 Octanol/air (Koa) model: 0.145 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.0831 E-12 cm3/molecule-sec Half-Life = 0.155 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.858 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0243 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6631 Log Koc: 3.822 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.145E-001 L/mol-sec Kb Half-Life at pH 8: 37.401 days Kb Half-Life at pH 7: 1.024 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.701 (BCF = 502.4) log Kow used: 4.42 (estimated) Volatilization from Water: Henry LC: 7.46E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.291E+004 hours (537.7 days) Half-Life from Model Lake : 1.409E+005 hours (5872 days) Removal In Wastewater Treatment: Total removal: 51.76 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.27 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 0.112 3.72 1000 Water 14.4 900 1000 Soil 76.4 1.8e+003 1000 Sediment 9.02 8.1e+003 0 Persistence Time: 1.28e+003 hr
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