Try beta.chemspider
2,2',3,3',4,6'-Hexachlorobiphenyl
c1cc(c(c(c1c2c(ccc(c2Cl)Cl)Cl)Cl)Cl)Cl
InChI=1S/C12H4Cl6/c13-6-3-4-7(14)11(17)9(6)5-1-2-8(15)12(18)10(5)16/h1-4H
OKBJVIVEFXPEOU-UHFFFAOYSA-N
CSID:34852, http://www.chemspider.com/Chemical-Structure.34852.html (accessed 09:47, Apr 26, 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) = 7.62 Log Kow (Exper. database match) = 7.04 Exper. Ref: BioByte (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) Subcooled liquid VP: 9.89E-006 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): 0.005176 log Kow used: 7.04 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.00808 mg/L (25 deg C) Exper. Ref: PATIL,GS (1991) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0016469 mg/L Wat Sol (Exper. database match) = 0.01 Exper. Ref: PATIL,GS (1991) 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: 4.40E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.330E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.04 (exp database) Log Kaw used: -2.745 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.785 Log Koa (experimental database): None 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): 0.00132 Pa (9.89E-006 mm Hg) Log Koa (Koawin est ): 9.785 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00228 Octanol/air (Koa) model: 0.0015 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0759 Mackay model : 0.154 Octanol/air (Koa) model: 0.107 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): 0.115 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.277E+005 Log Koc: 5.106 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 = 5.375 (BCF = 2.372e+005) log Kow used: 7.04 (expkow database) Volatilization from Water: Henry LC: 4.4E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 27.22 hours (1.134 days) Half-Life from Model Lake : 456.2 hours (19.01 days) Removal In Wastewater Treatment: Total removal: 93.86 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.08 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 0.218 1.57e+003 1000 Water 0.795 4.32e+003 1000 Soil 43.1 8.64e+003 1000 Sediment 55.9 3.89e+004 0 Persistence Time: 1.14e+004 hr
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