Hexachlorobenzene
c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl
InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9
CKAPSXZOOQJIBF-UHFFFAOYSA-N
CSID:8067, http://www.chemspider.com/Chemical-Structure.8067.html (accessed 07:31, Mar 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) = 5.86 Log Kow (Exper. database match) = 5.73 Exper. Ref: DeBruijn,J et al. (1989) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 291.43 (Adapted Stein & Brown method) Melting Pt (deg C): 80.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.05E-006 (Modified Grain method) MP (exp database): 231.8 deg C BP (exp database): 325 deg C VP (exp database): 1.80E-05 mm Hg at 25 deg C Subcooled liquid VP: 0.002 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.1922 log Kow used: 5.73 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.0062 mg/L (25 deg C) Exper. Ref: FARMER,WJ ET AL. (1976) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.34449 mg/L Wat Sol (Exper. database match) = 0.01 Exper. Ref: FARMER,WJ ET AL. (1976) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.92E-004 atm-m3/mole Group Method: 2.03E-003 atm-m3/mole Exper Database: 1.70E-03 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.946E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.73 (exp database) Log Kaw used: -1.158 (exp database) Log Koa (KOAWIN v1.10 estimate): 6.888 Log Koa (experimental database): 7.380 Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4826 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3302 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4448 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0981 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5775 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): 0.267 Pa (0.002 mm Hg) Log Koa (Exp database): 7.380 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.13E-005 Octanol/air (Koa) model: 5.89E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000406 Mackay model : 0.000899 Octanol/air (Koa) model: 0.000471 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0169 E-12 cm3/molecule-sec Half-Life = 633.112 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000653 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3380 Log Koc: 3.529 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 = 3.712 (BCF = 5153) log Kow used: 5.73 (expkow database) Volatilization from Water: Henry LC: 0.0017 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.303 hours Half-Life from Model Lake : 166.6 hours (6.943 days) Removal In Wastewater Treatment: Total removal: 91.09 percent Total biodegradation: 0.73 percent Total sludge adsorption: 88.03 percent Total to Air: 2.33 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.524 951 1000 Water 1.34 4.32e+003 1000 Soil 70 8.64e+003 1000 Sediment 28.1 3.89e+004 0 Persistence Time: 7.21e+003 hr
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