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Ethyl (4-oxocyclohexyl)acetate
CCOC(=O)CC1CCC(=O)CC1
InChI=1S/C10H16O3/c1-2-13-10(12)7-8-3-5-9(11)6-4-8/h8H,2-7H2,1H3
XHNJFNLTFMAPQB-UHFFFAOYSA-N
CSID:13377256, http://www.chemspider.com/Chemical-Structure.13377256.html (accessed 04:18, Jul 8, 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) = 1.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 269.30 (Adapted Stein & Brown method) Melting Pt (deg C): 45.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00639 (Modified Grain method) Subcooled liquid VP: 0.0098 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): 2371 log Kow used: 1.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7940.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.14E-007 atm-m3/mole Group Method: 1.14E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.533E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.58 (KowWin est) Log Kaw used: -5.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.638 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8408 Biowin2 (Non-Linear Model) : 0.9823 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9098 (weeks ) Biowin4 (Primary Survey Model) : 3.7887 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8161 Biowin6 (MITI Non-Linear Model): 0.8986 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1478 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): 1.31 Pa (0.0098 mm Hg) Log Koa (Koawin est ): 6.638 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.3E-006 Octanol/air (Koa) model: 1.07E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.29E-005 Mackay model : 0.000184 Octanol/air (Koa) model: 8.53E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.3119 E-12 cm3/molecule-sec Half-Life = 0.656 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.869 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000133 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 23.66 Log Koc: 1.374 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.685E-002 L/mol-sec Kb Half-Life at pH 8: 1.303 years Kb Half-Life at pH 7: 13.034 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.513 (BCF = 3.258) log Kow used: 1.58 (estimated) Volatilization from Water: Henry LC: 1.14E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.971E+004 hours (2905 days) Half-Life from Model Lake : 7.606E+005 hours (3.169E+004 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 0.205 15.7 1000 Water 29.2 360 1000 Soil 70.5 720 1000 Sediment 0.0726 3.24e+003 0 Persistence Time: 608 hr
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