Benzyl 2-(benzyloxy)-5-formylbenzoate
O=Cc2ccc(OCc1ccccc1)c(c2)C(=O)OCc3ccccc3
InChI=1S/C22H18O4/c23-14-19-11-12-21(25-15-17-7-3-1-4-8-17)20(13-19)22(24)26-16-18-9-5-2-6-10-18/h1-14H,15-16H2
OCJAGRYUKAWYQD-UHFFFAOYSA-N
CSID:8580772, http://www.chemspider.com/Chemical-Structure.8580772.html (accessed 13:52, Mar 28, 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) = 5.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.85 (Adapted Stein & Brown method) Melting Pt (deg C): 183.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.74E-009 (Modified Grain method) Subcooled liquid VP: 1.67E-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): 0.3222 log Kow used: 5.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.15905 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.34E-011 atm-m3/mole Group Method: 1.28E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.291E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.04 (KowWin est) Log Kaw used: -8.865 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.905 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4295 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5821 (weeks-months) Biowin4 (Primary Survey Model) : 3.8605 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6274 Biowin6 (MITI Non-Linear Model): 0.5869 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4896 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): 2.23E-005 Pa (1.67E-007 mm Hg) Log Koa (Koawin est ): 13.905 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.135 Octanol/air (Koa) model: 19.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.83 Mackay model : 0.915 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.0491 E-12 cm3/molecule-sec Half-Life = 0.297 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.560 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.872 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.8E+004 Log Koc: 4.255 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.209E-001 L/mol-sec Kb Half-Life at pH 8: 11.127 days Kb Half-Life at pH 7: 111.271 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.182 (BCF = 1521) log Kow used: 5.04 (estimated) Volatilization from Water: Henry LC: 1.28E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8.513E+007 hours (3.547E+006 days) Half-Life from Model Lake : 9.287E+008 hours (3.87E+007 days) Removal In Wastewater Treatment: Total removal: 78.93 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.25 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 0.000579 7.12 1000 Water 7.95 900 1000 Soil 72.2 1.8e+003 1000 Sediment 19.8 8.1e+003 0 Persistence Time: 2.27e+003 hr
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