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Ethyl 3-(3-ethoxy-3-oxopropyl)cyclohexanecarboxylate
CCOC(=O)CCC1CCCC(C1)C(=O)OCC
InChI=1S/C14H24O4/c1-3-17-13(15)9-8-11-6-5-7-12(10-11)14(16)18-4-2/h11-12H,3-10H2,1-2H3
OKHHFAGPJJDJSF-UHFFFAOYSA-N
CSID:2056398, http://www.chemspider.com/Chemical-Structure.2056398.html (accessed 07:17, Apr 26, 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) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 295.99 (Adapted Stein & Brown method) Melting Pt (deg C): -4.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00241 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 7.232 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 43.505 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.36E-006 atm-m3/mole Group Method: 1.99E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.124E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -4.016 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.086 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9739 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9131 (weeks ) Biowin4 (Primary Survey Model) : 3.9358 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9393 Biowin6 (MITI Non-Linear Model): 0.9214 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7235 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): 0.321 Pa (0.00241 mm Hg) Log Koa (Koawin est ): 8.086 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.34E-006 Octanol/air (Koa) model: 2.99E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000337 Mackay model : 0.000746 Octanol/air (Koa) model: 0.00239 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.2647 E-12 cm3/molecule-sec Half-Life = 0.701 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.408 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000542 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 411.8 Log Koc: 2.615 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.411E-002 L/mol-sec Kb Half-Life at pH 8: 108.250 days Kb Half-Life at pH 7: 2.964 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.437 (BCF = 273.6) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 1.99E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4712 hours (196.3 days) Half-Life from Model Lake : 5.154E+004 hours (2148 days) Removal In Wastewater Treatment: Total removal: 33.37 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.94 16.8 1000 Water 21.2 360 1000 Soil 74.7 720 1000 Sediment 3.14 3.24e+003 0 Persistence Time: 547 hr
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