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Benzyl 4-(benzyloxy)-3-methoxybenzoate
COc1cc(ccc1OCc2ccccc2)C(=O)OCc3ccccc3
InChI=1S/C22H20O4/c1-24-21-14-19(22(23)26-16-18-10-6-3-7-11-18)12-13-20(21)25-15-17-8-4-2-5-9-17/h2-14H,15-16H2,1H3
GVQOQZKAFPIVHI-UHFFFAOYSA-N
CSID:15782845, http://www.chemspider.com/Chemical-Structure.15782845.html (accessed 12:49, 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) = 4.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.49 (Adapted Stein & Brown method) Melting Pt (deg C): 171.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.39E-008 (Modified Grain method) Subcooled liquid VP: 4.51E-007 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): 0.4233 log Kow used: 4.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0267 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.92E-010 atm-m3/mole Group Method: 1.99E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.505E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.89 (KowWin est) Log Kaw used: -7.490 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.380 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2759 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4972 (weeks-months) Biowin4 (Primary Survey Model) : 3.7381 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4057 Biowin6 (MITI Non-Linear Model): 0.2481 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4655 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): 6.01E-005 Pa (4.51E-007 mm Hg) Log Koa (Koawin est ): 12.380 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0499 Octanol/air (Koa) model: 0.589 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.643 Mackay model : 0.8 Octanol/air (Koa) model: 0.979 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.7247 E-12 cm3/molecule-sec Half-Life = 0.451 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.410 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.721 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.488E+004 Log Koc: 4.812 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.564E-002 L/mol-sec Kb Half-Life at pH 8: 312.883 days Kb Half-Life at pH 7: 8.566 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.064 (BCF = 1160) log Kow used: 4.89 (estimated) Volatilization from Water: Henry LC: 1.99E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.492E+005 hours (2.288E+004 days) Half-Life from Model Lake : 5.991E+006 hours (2.496E+005 days) Removal In Wastewater Treatment: Total removal: 73.92 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.26 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 0.0351 10.8 1000 Water 9.07 900 1000 Soil 74.6 1.8e+003 1000 Sediment 16.3 8.1e+003 0 Persistence Time: 2.04e+003 hr
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