2-(4-Methylphenyl)-2-oxoethyl 3,4,5-trimethoxybenzoate
Cc1ccc(cc1)C(=O)COC(=O)c2cc(c(c(c2)OC)OC)OC
InChI=1S/C19H20O6/c1-12-5-7-13(8-6-12)15(20)11-25-19(21)14-9-16(22-2)18(24-4)17(10-14)23-3/h5-10H,11H2,1-4H3
BOIGDMKZEOXRNU-UHFFFAOYSA-N
CSID:692437, http://www.chemspider.com/Chemical-Structure.692437.html (accessed 19:13, 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) = 2.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.86 (Adapted Stein & Brown method) Melting Pt (deg C): 171.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.16E-008 (Modified Grain method) Subcooled liquid VP: 1.04E-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): 31.38 log Kow used: 2.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.095 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.48E-012 atm-m3/mole Group Method: 6.74E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.563E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.73 (KowWin est) Log Kaw used: -9.515 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.245 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2150 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3067 (weeks-months) Biowin4 (Primary Survey Model) : 3.7205 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8762 Biowin6 (MITI Non-Linear Model): 0.7938 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0070 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): 0.000139 Pa (1.04E-006 mm Hg) Log Koa (Koawin est ): 12.245 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0216 Octanol/air (Koa) model: 0.432 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.439 Mackay model : 0.634 Octanol/air (Koa) model: 0.972 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.7497 E-12 cm3/molecule-sec Half-Life = 0.195 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.344 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.536 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1439 Log Koc: 3.158 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.091E+000 L/mol-sec Kb Half-Life at pH 8: 3.837 days Kb Half-Life at pH 7: 38.369 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.560 (BCF = 3.633) log Kow used: 2.73 (estimated) Volatilization from Water: Henry LC: 7.48E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.453E+008 hours (6.052E+006 days) Half-Life from Model Lake : 1.585E+009 hours (6.602E+007 days) Removal In Wastewater Treatment: Total removal: 3.95 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.84 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 0.000119 4.69 1000 Water 14.2 900 1000 Soil 85.6 1.8e+003 1000 Sediment 0.182 8.1e+003 0 Persistence Time: 1.72e+003 hr
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