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Ethyl 1-[2-(benzyloxy)ethyl]-2-oxocyclohexanecarboxylate
CCOC(=O)C1(CCCCC1=O)CCOCc2ccccc2
InChI=1S/C18H24O4/c1-2-22-17(20)18(11-7-6-10-16(18)19)12-13-21-14-15-8-4-3-5-9-15/h3-5,8-9H,2,6-7,10-14H2,1H3
SGHQTKVYSLDCAQ-UHFFFAOYSA-N
CSID:210305, http://www.chemspider.com/Chemical-Structure.210305.html (accessed 15:50, Apr 23, 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) = 2.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.74 (Adapted Stein & Brown method) Melting Pt (deg C): 140.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.18E-007 (Modified Grain method) Subcooled liquid VP: 1.05E-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): 33.59 log Kow used: 2.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 112.29 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.69E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.561E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.97 (KowWin est) Log Kaw used: -7.959 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.929 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3804 Biowin2 (Non-Linear Model) : 0.2610 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4455 (weeks-months) Biowin4 (Primary Survey Model) : 3.4570 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5501 Biowin6 (MITI Non-Linear Model): 0.5100 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7234 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): 0.0014 Pa (1.05E-005 mm Hg) Log Koa (Koawin est ): 10.929 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00214 Octanol/air (Koa) model: 0.0208 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0718 Mackay model : 0.146 Octanol/air (Koa) model: 0.625 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.1965 E-12 cm3/molecule-sec Half-Life = 0.248 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.971 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.109 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 305.7 Log Koc: 2.485 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.125E-004 L/mol-sec Kb Half-Life at pH 8: 103.346 years Kb Half-Life at pH 7: 1033.456 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.588 (BCF = 38.7) log Kow used: 2.97 (estimated) Volatilization from Water: Henry LC: 2.69E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.797E+006 hours (1.582E+005 days) Half-Life from Model Lake : 4.143E+007 hours (1.726E+006 days) Removal In Wastewater Treatment: Total removal: 5.44 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.32 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 0.00223 5.94 1000 Water 13 900 1000 Soil 86.7 1.8e+003 1000 Sediment 0.277 8.1e+003 0 Persistence Time: 1.76e+003 hr
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