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Ethyl 4-benzoyl-6-methoxy-6-methyl-5-oxoheptanoate
CCOC(=O)CCC(C(=O)c1ccccc1)C(=O)C(C)(C)OC
InChI=1S/C18H24O5/c1-5-23-15(19)12-11-14(17(21)18(2,3)22-4)16(20)13-9-7-6-8-10-13/h6-10,14H,5,11-12H2,1-4H3
GFIRCYDUZLFFGG-UHFFFAOYSA-N
CSID:2111461, http://www.chemspider.com/Chemical-Structure.2111461.html (accessed 16:51, Jul 27, 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) = 2.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 390.71 (Adapted Stein & Brown method) Melting Pt (deg C): 135.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-006 (Modified Grain method) Subcooled liquid VP: 1.4E-005 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): 135.3 log Kow used: 2.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2760.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diketones Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.37E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.396E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.15 (KowWin est) Log Kaw used: -9.658 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.808 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3797 Biowin2 (Non-Linear Model) : 0.1518 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3876 (weeks-months) Biowin4 (Primary Survey Model) : 3.4117 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5476 Biowin6 (MITI Non-Linear Model): 0.3890 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0325 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): 0.00187 Pa (1.4E-005 mm Hg) Log Koa (Koawin est ): 11.808 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00161 Octanol/air (Koa) model: 0.158 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0549 Mackay model : 0.114 Octanol/air (Koa) model: 0.927 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.5083 E-12 cm3/molecule-sec Half-Life = 0.929 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.153 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0844 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 20.57 Log Koc: 1.313 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.266E-002 L/mol-sec Kb Half-Life at pH 8: 128.021 days Kb Half-Life at pH 7: 3.505 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.117 (BCF = 1.31) log Kow used: 2.15 (estimated) Volatilization from Water: Henry LC: 5.37E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.952E+008 hours (8.131E+006 days) Half-Life from Model Lake : 2.129E+009 hours (8.871E+007 days) Removal In Wastewater Treatment: Total removal: 2.41 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.31 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 5.22e-005 22.3 1000 Water 20.5 900 1000 Soil 79.4 1.8e+003 1000 Sediment 0.0957 8.1e+003 0 Persistence Time: 1.5e+003 hr
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