1,2,3,4,5-Pentachlorocyclohexene
C1C(C(C(C(=C1Cl)Cl)Cl)Cl)Cl
InChI=1S/C6H5Cl5/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4,6H,1H2
NEQSVCDNMZYCND-UHFFFAOYSA-N
CSID:9070, http://www.chemspider.com/Chemical-Structure.9070.html (accessed 14:59, Mar 29, 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) = 4.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 264.33 (Adapted Stein & Brown method) Melting Pt (deg C): 49.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00755 (Modified Grain method) Subcooled liquid VP: 0.0127 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): 3.296 log Kow used: 4.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.4209 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 : 2.66E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.667E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (KowWin est) Log Kaw used: -0.964 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.454 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0695 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7711 (months ) Biowin4 (Primary Survey Model) : 2.9777 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0179 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7611 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): 1.69 Pa (0.0127 mm Hg) Log Koa (Koawin est ): 5.454 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.77E-006 Octanol/air (Koa) model: 6.98E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.4E-005 Mackay model : 0.000142 Octanol/air (Koa) model: 5.59E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.7104 E-12 cm3/molecule-sec Half-Life = 2.271 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.249 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.151195 E-17 cm3/molecule-sec Half-Life = 7.580 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.000103 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2002 Log Koc: 3.302 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 = 2.755 (BCF = 568.5) log Kow used: 4.49 (estimated) Volatilization from Water: Henry LC: 0.00266 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.979 hours Half-Life from Model Lake : 155.3 hours (6.472 days) Removal In Wastewater Treatment: Total removal: 72.81 percent Total biodegradation: 0.36 percent Total sludge adsorption: 46.35 percent Total to Air: 26.10 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.55 41.9 1000 Water 6.32 1.44e+003 1000 Soil 86 2.88e+003 1000 Sediment 6.09 1.3e+004 0 Persistence Time: 1.4e+003 hr
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