2,2',4,4',5,5'-Hexachlorobiphenyl
c1c(c(cc(c1Cl)Cl)Cl)c2cc(c(cc2Cl)Cl)Cl
InChI=1S/C12H4Cl6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H
MVWHGTYKUMDIHL-UHFFFAOYSA-N
CSID:33983, http://www.chemspider.com/Chemical-Structure.33983.html (accessed 03:30, Dec 11, 2023)
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) = 7.62 Log Kow (Exper. database match) = 7.75 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.90 (Adapted Stein & Brown method) Melting Pt (deg C): 146.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.81E-007 (Modified Grain method) VP (exp database): 3.43E-06 mm Hg at 25 deg C Subcooled liquid VP: 5.44E-005 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): 0.001281 log Kow used: 7.75 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.0035 mg/L (25 deg C) Exper. Ref: PATERSON,S ET AL. (1994) Water Sol (Exper. database match) = 0.00095 mg/L (24 deg C) Exper. Ref: CHIOU,CT ET AL. (1977) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0016469 mg/L Wat Sol (Exper. database match) = 0.00 Exper. Ref: PATERSON,S ET AL. (1994) Wat Sol (Exper. database match) = 0.00 Exper. Ref: CHIOU,CT ET AL. (1977) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.85E-005 atm-m3/mole Group Method: 1.62E-004 atm-m3/mole Exper Database: 2.30E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.154E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.75 (exp database) Log Kaw used: -3.027 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.777 Log Koa (experimental database): 9.730 Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5188 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1621 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3350 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2916 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9593 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): 0.00725 Pa (5.44E-005 mm Hg) Log Koa (Exp database): 9.730 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000414 Octanol/air (Koa) model: 0.00132 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0147 Mackay model : 0.032 Octanol/air (Koa) model: 0.0954 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.1640 E-12 cm3/molecule-sec Half-Life = 65.219 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0234 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.225E+005 Log Koc: 5.088 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 = 4.403 (BCF = 2.526e+004) log Kow used: 7.75 (expkow database) Volatilization from Water: Henry LC: 2.3E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 50.3 hours (2.096 days) Half-Life from Model Lake : 708 hours (29.5 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.21 1.57e+003 1000 Water 0.731 4.32e+003 1000 Soil 42.1 8.64e+003 1000 Sediment 56.9 3.89e+004 0 Persistence Time: 1.17e+004 hr
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