Try beta.chemspider
2,2',3,4,4'-Pentachlorobiphenyl
c1cc(c(cc1Cl)Cl)c2ccc(c(c2Cl)Cl)Cl
InChI=1S/C12H5Cl5/c13-6-1-2-7(10(15)5-6)8-3-4-9(14)12(17)11(8)16/h1-5H
LACXVZHAJMVESG-UHFFFAOYSA-N
CSID:43354, http://www.chemspider.com/Chemical-Structure.43354.html (accessed 13:19, Apr 23, 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) = 6.98 Log Kow (Exper. database match) = 6.61 Exper. Ref: Hansch,C & Leo,A (1985) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.21 (Adapted Stein & Brown method) Melting Pt (deg C): 134.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.22E-006 (Modified Grain method) Subcooled liquid VP: 2.8E-005 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): 0.01943 log Kow used: 6.61 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.00783 mg/L (25 deg C) Exper. Ref: EPA Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0073282 mg/L Wat Sol (Exper. database match) = 0.01 Exper. Ref: EPA ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.24E-005 atm-m3/mole Group Method: 1.90E-004 atm-m3/mole Exper Database: 6.60E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.908E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.61 (exp database) Log Kaw used: -2.569 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.179 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3200 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4448 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5501 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1871 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6524 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): 0.00373 Pa (2.8E-005 mm Hg) Log Koa (Koawin est ): 9.179 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000804 Octanol/air (Koa) model: 0.000371 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0282 Mackay model : 0.0604 Octanol/air (Koa) model: 0.0288 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.3996 E-12 cm3/molecule-sec Half-Life = 26.767 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0443 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.564E+004 Log Koc: 4.879 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 = 5.010 (BCF = 1.023e+005) log Kow used: 6.61 (expkow database) Volatilization from Water: Henry LC: 6.6E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 17.87 hours Half-Life from Model Lake : 346.5 hours (14.44 days) Removal In Wastewater Treatment: Total removal: 93.57 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.78 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.268 642 1000 Water 0.954 4.32e+003 1000 Soil 43.1 8.64e+003 1000 Sediment 55.7 3.89e+004 0 Persistence Time: 1.04e+004 hr
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