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Ethyl 4-oxo-1-phenylcyclohexanecarboxylate
CCOC(=O)C1(CCC(=O)CC1)c2ccccc2
InChI=1S/C15H18O3/c1-2-18-14(17)15(10-8-13(16)9-11-15)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3
SYBVWVIZANWJOR-UHFFFAOYSA-N
CSID:325384, http://www.chemspider.com/Chemical-Structure.325384.html (accessed 03:22, May 6, 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) = 2.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 348.88 (Adapted Stein & Brown method) Melting Pt (deg C): 111.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.98E-005 (Modified Grain method) Subcooled liquid VP: 0.00014 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): 110.2 log Kow used: 2.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 197.18 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.823E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.75 (KowWin est) Log Kaw used: -6.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.025 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7555 Biowin2 (Non-Linear Model) : 0.9613 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5825 (weeks-months) Biowin4 (Primary Survey Model) : 3.5506 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6783 Biowin6 (MITI Non-Linear Model): 0.7483 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5108 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): 0.0187 Pa (0.00014 mm Hg) Log Koa (Koawin est ): 9.025 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000161 Octanol/air (Koa) model: 0.00026 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00577 Mackay model : 0.0127 Octanol/air (Koa) model: 0.0204 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.6415 E-12 cm3/molecule-sec Half-Life = 0.643 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.713 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00923 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 485.5 Log Koc: 2.686 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.680E-004 L/mol-sec Kb Half-Life at pH 8: 81.939 years Kb Half-Life at pH 7: 819.392 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.421 (BCF = 26.35) log Kow used: 2.75 (estimated) Volatilization from Water: Henry LC: 1.3E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.068E+004 hours (2945 days) Half-Life from Model Lake : 7.712E+005 hours (3.213E+004 days) Removal In Wastewater Treatment: Total removal: 4.05 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.94 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 0.0875 15.4 1000 Water 15.1 900 1000 Soil 84.7 1.8e+003 1000 Sediment 0.2 8.1e+003 0 Persistence Time: 1.56e+003 hr
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