1,2,3,4,5,6-Hexachlorobicyclo[2.2.1]hepta-2,5-diene
C1C2(C(=C(C1(C(=C2Cl)Cl)Cl)Cl)Cl)Cl
InChI=1S/C7H2Cl6/c8-2-3(9)7(13)1-6(2,12)4(10)5(7)11/h1H2
ZKRSTHSWOFIHMZ-UHFFFAOYSA-N
CSID:2300828, http://www.chemspider.com/Chemical-Structure.2300828.html (accessed 05:02, Jun 5, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 268.46 (Adapted Stein & Brown method) Melting Pt (deg C): 84.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00279 (Modified Grain method) Subcooled liquid VP: 0.0102 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): 0.6227 log Kow used: 5.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.72358 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.01E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.762E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.04 (KowWin est) Log Kaw used: -1.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.125 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4309 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0755 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5061 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0153 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0403 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): 1.36 Pa (0.0102 mm Hg) Log Koa (Koawin est ): 6.125 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.21E-006 Octanol/air (Koa) model: 3.27E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.97E-005 Mackay model : 0.000176 Octanol/air (Koa) model: 2.62E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.7561 E-12 cm3/molecule-sec Half-Life = 1.379 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.549 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.007157 E-17 cm3/molecule-sec Half-Life = 160.119 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.000128 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5341 Log Koc: 3.728 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 = 3.179 (BCF = 1509) log Kow used: 5.04 (estimated) Volatilization from Water: Henry LC: 0.00201 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.267 hours Half-Life from Model Lake : 169.7 hours (7.07 days) Removal In Wastewater Treatment: Total removal: 83.09 percent Total biodegradation: 0.58 percent Total sludge adsorption: 72.33 percent Total to Air: 10.18 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.41 32.8 1000 Water 2.21 4.32e+003 1000 Soil 85.7 8.64e+003 1000 Sediment 11.7 3.89e+004 0 Persistence Time: 4.42e+003 hr
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