Benzyl 4-(benzyloxy)benzoate
c1ccc(cc1)COc2ccc(cc2)C(=O)OCc3ccccc3
InChI=1S/C21H18O3/c22-21(24-16-18-9-5-2-6-10-18)19-11-13-20(14-12-19)23-15-17-7-3-1-4-8-17/h1-14H,15-16H2
BPLKDVGMXNZCQO-UHFFFAOYSA-N
CSID:82946, http://www.chemspider.com/Chemical-Structure.82946.html (accessed 11:29, Mar 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) = 5.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.84 (Adapted Stein & Brown method) Melting Pt (deg C): 160.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.04E-008 (Modified Grain method) Subcooled liquid VP: 1.73E-006 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): 0.2716 log Kow used: 5.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.051851 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-008 atm-m3/mole Group Method: 2.45E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.086E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.32 (KowWin est) Log Kaw used: -6.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.581 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1582 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6217 (weeks-months) Biowin4 (Primary Survey Model) : 3.7043 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3076 Biowin6 (MITI Non-Linear Model): 0.1879 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2716 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): 0.000231 Pa (1.73E-006 mm Hg) Log Koa (Koawin est ): 11.581 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.013 Octanol/air (Koa) model: 0.0935 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.32 Mackay model : 0.51 Octanol/air (Koa) model: 0.882 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.8335 E-12 cm3/molecule-sec Half-Life = 0.449 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.385 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.415 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.929E+004 Log Koc: 4.951 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.435E-002 L/mol-sec Kb Half-Life at pH 8: 1.530 years Kb Half-Life at pH 7: 15.304 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.400 (BCF = 2512) log Kow used: 5.32 (estimated) Volatilization from Water: Henry LC: 2.45E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.264E+005 hours (1.777E+004 days) Half-Life from Model Lake : 4.652E+006 hours (1.938E+005 days) Removal In Wastewater Treatment: Total removal: 85.54 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.82 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 0.0189 10.8 1000 Water 6.61 900 1000 Soil 63.7 1.8e+003 1000 Sediment 29.6 8.1e+003 0 Persistence Time: 2.45e+003 hr
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