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2-Isopropylcyclohexyl chloroacetate
CC(C)C1CCCCC1OC(=O)CCl
InChI=1S/C11H19ClO2/c1-8(2)9-5-3-4-6-10(9)14-11(13)7-12/h8-10H,3-7H2,1-2H3
AFSKIXKVZPODOG-UHFFFAOYSA-N
CSID:307133, http://www.chemspider.com/Chemical-Structure.307133.html (accessed 05:07, Jun 1, 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) = 4.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 268.72 (Adapted Stein & Brown method) Melting Pt (deg C): 22.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0099 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 8.652 log Kow used: 4.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 61.546 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.63E-004 atm-m3/mole Group Method: 1.47E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.293E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.22 (KowWin est) Log Kaw used: -1.969 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.189 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7062 Biowin2 (Non-Linear Model) : 0.8937 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6828 (weeks-months) Biowin4 (Primary Survey Model) : 3.6605 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5096 Biowin6 (MITI Non-Linear Model): 0.2838 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2931 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): 1.35 Pa (0.0101 mm Hg) Log Koa (Koawin est ): 6.189 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.23E-006 Octanol/air (Koa) model: 3.79E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.05E-005 Mackay model : 0.000178 Octanol/air (Koa) model: 3.03E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.0281 E-12 cm3/molecule-sec Half-Life = 0.712 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.541 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000129 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 706.2 Log Koc: 2.849 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.207E+000 L/mol-sec Kb Half-Life at pH 8: 3.634 days Kb Half-Life at pH 7: 36.340 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.552 (BCF = 356.2) log Kow used: 4.22 (estimated) Volatilization from Water: Henry LC: 0.000147 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.4 hours Half-Life from Model Lake : 204.7 hours (8.531 days) Removal In Wastewater Treatment: Total removal: 44.02 percent Total biodegradation: 0.39 percent Total sludge adsorption: 39.66 percent Total to Air: 3.97 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.856 17.1 1000 Water 11.9 900 1000 Soil 82.6 1.8e+003 1000 Sediment 4.69 8.1e+003 0 Persistence Time: 1.03e+003 hr
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