3,4,5,6,6,7-Hexachloro-12-oxahexacyclo[6.5.0.0~2,10~.0~3,7~.0~5,9~.0~11,13~]tridecane
C12C3C(C4C1C5(C(C3(C4(C5(Cl)Cl)Cl)Cl)Cl)Cl)C6C2O6
InChI=1S/C12H8Cl6O/c13-8-9(14)3-1-4-5(2(3)7-6(1)19-7)11(9,16)12(17,18)10(4,8)15/h1-8H
LOVDWMTZZYUFMA-UHFFFAOYSA-N
CSID:484275, http://www.chemspider.com/Chemical-Structure.484275.html (accessed 14:47, Apr 19, 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) = 4.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 334.69 (Adapted Stein & Brown method) Melting Pt (deg C): 135.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.36E-005 (Modified Grain method) Subcooled liquid VP: 0.000304 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): 0.3099 log Kow used: 4.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.023419 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.51E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.817E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.82 (KowWin est) Log Kaw used: -5.575 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.395 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.1852 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.4612 (recalcitrant) Biowin4 (Primary Survey Model) : 2.0710 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0431 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5304 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): 0.0405 Pa (0.000304 mm Hg) Log Koa (Koawin est ): 10.395 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.4E-005 Octanol/air (Koa) model: 0.0061 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00267 Mackay model : 0.00589 Octanol/air (Koa) model: 0.328 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.3616 E-12 cm3/molecule-sec Half-Life = 1.681 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.176 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00428 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.032E+004 Log Koc: 4.014 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 9.029E-004 L/mol-sec Ka Half-Life at pH 7: 243.238 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.008 (BCF = 1019) log Kow used: 4.82 (estimated) Volatilization from Water: Henry LC: 6.51E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.755E+004 hours (731.4 days) Half-Life from Model Lake : 1.917E+005 hours (7986 days) Removal In Wastewater Treatment: Total removal: 71.19 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.56 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 0.0662 40.3 1000 Water 3.71 4.32e+003 1000 Soil 84.2 8.64e+003 1000 Sediment 12 3.89e+004 0 Persistence Time: 7.51e+003 hr
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