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5-Acetyl-2-methoxybenzyl 2,4,5-trimethoxybenzoate
CC(=O)c1ccc(c(c1)COC(=O)c2cc(c(cc2OC)OC)OC)OC
InChI=1S/C20H22O7/c1-12(21)13-6-7-16(23-2)14(8-13)11-27-20(22)15-9-18(25-4)19(26-5)10-17(15)24-3/h6-10H,11H2,1-5H3
OVGSWZKTSCYVJG-UHFFFAOYSA-N
CSID:1586800, http://www.chemspider.com/Chemical-Structure.1586800.html (accessed 22:34, Jun 15, 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) = 3.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.51 (Adapted Stein & Brown method) Melting Pt (deg C): 191.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.77E-009 (Modified Grain method) Subcooled liquid VP: 2.69E-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): 11.53 log Kow used: 3.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.1643 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.25E-014 atm-m3/mole Group Method: 2.08E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.038E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.02 (KowWin est) Log Kaw used: -11.593 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.613 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2780 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2571 (weeks-months) Biowin4 (Primary Survey Model) : 3.8228 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8282 Biowin6 (MITI Non-Linear Model): 0.7029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4458 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): 3.59E-005 Pa (2.69E-007 mm Hg) Log Koa (Koawin est ): 14.613 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0836 Octanol/air (Koa) model: 101 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.751 Mackay model : 0.87 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.1136 E-12 cm3/molecule-sec Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.349 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.811 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4596 Log Koc: 3.662 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.371E-001 L/mol-sec Kb Half-Life at pH 8: 33.836 days Kb Half-Life at pH 7: 338.363 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.788 (BCF = 6.138) log Kow used: 3.02 (estimated) Volatilization from Water: Henry LC: 2.08E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.446E+006 hours (2.269E+005 days) Half-Life from Model Lake : 5.942E+007 hours (2.476E+006 days) Removal In Wastewater Treatment: Total removal: 5.86 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.74 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 0.0077 2.7 1000 Water 13.2 900 1000 Soil 86.5 1.8e+003 1000 Sediment 0.314 8.1e+003 0 Persistence Time: 1.7e+003 hr
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