Methyl 4-(3-ethoxy-3-oxopropanoyl)benzoate
CCOC(=O)CC(=O)c1ccc(cc1)C(=O)OC
InChI=1S/C13H14O5/c1-3-18-12(15)8-11(14)9-4-6-10(7-5-9)13(16)17-2/h4-7H,3,8H2,1-2H3
GFDCYWYWNSTMDX-UHFFFAOYSA-N
CSID:2015235, http://www.chemspider.com/Chemical-Structure.2015235.html (accessed 01:45, 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) = 1.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 324.70 (Adapted Stein & Brown method) Melting Pt (deg C): 18.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000521 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1140 log Kow used: 1.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6086.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.00E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.505E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.54 (KowWin est) Log Kaw used: -8.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.627 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9836 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9041 (weeks ) Biowin4 (Primary Survey Model) : 3.9224 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9054 Biowin6 (MITI Non-Linear Model): 0.9172 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2990 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0695 Pa (0.000521 mm Hg) Log Koa (Koawin est ): 9.627 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.32E-005 Octanol/air (Koa) model: 0.00104 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00156 Mackay model : 0.00344 Octanol/air (Koa) model: 0.0768 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.4896 E-12 cm3/molecule-sec Half-Life = 4.296 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 51.556 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0025 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 20.87 Log Koc: 1.320 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.267E-001 L/mol-sec Kb Half-Life at pH 8: 8.656 days Kb Half-Life at pH 7: 86.562 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.354 (BCF = 0.4428) log Kow used: 1.54 (estimated) Volatilization from Water: Henry LC: 2E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.631E+006 hours (1.93E+005 days) Half-Life from Model Lake : 5.052E+007 hours (2.105E+006 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 0.00416 103 1000 Water 28.6 360 1000 Soil 71.3 720 1000 Sediment 0.0695 3.24e+003 0 Persistence Time: 656 hr
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