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3-(2-Chloro-2-propanyl)-6-(2,2,2-trichloroethyl)cyclohexene
ClC(Cl)(Cl)CC1\C=C/C(C(Cl)(C)C)CC1
InChI=1S/C11H16Cl4/c1-10(2,12)9-5-3-8(4-6-9)7-11(13,14)15/h3,5,8-9H,4,6-7H2,1-2H3
NCSRIJFDAFKPOU-UHFFFAOYSA-N
CSID:8978712, http://www.chemspider.com/Chemical-Structure.8978712.html (accessed 14:42, Jul 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) = 6.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 271.27 (Adapted Stein & Brown method) Melting Pt (deg C): 56.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00448 (Modified Grain method) Subcooled liquid VP: 0.00885 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): 0.0233 log Kow used: 6.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.20251 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.48E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.338E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.77 (KowWin est) Log Kaw used: -0.515 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.285 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2040 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4412 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7199 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1158 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3323 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): 1.18 Pa (0.00885 mm Hg) Log Koa (Koawin est ): 7.285 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.54E-006 Octanol/air (Koa) model: 4.73E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.18E-005 Mackay model : 0.000203 Octanol/air (Koa) model: 0.000378 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.8986 E-12 cm3/molecule-sec Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.978 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.000148 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.504E+004 Log Koc: 4.177 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.511 (BCF = 3.244e+004) log Kow used: 6.77 (estimated) Volatilization from Water: Henry LC: 0.00748 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.871 hours Half-Life from Model Lake : 163.2 hours (6.801 days) Removal In Wastewater Treatment: Total removal: 93.86 percent Total biodegradation: 0.76 percent Total sludge adsorption: 92.16 percent Total to Air: 0.94 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00578 1.02 1000 Water 0.871 4.32e+003 1000 Soil 43.7 8.64e+003 1000 Sediment 55.4 3.89e+004 0 Persistence Time: 9.44e+003 hr
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