Try beta.chemspider
2,2',3,5'-Tetrachlorobiphenyl
c1cc(c(c(c1)Cl)Cl)c2cc(ccc2Cl)Cl
InChI=1S/C12H6Cl4/c13-7-4-5-10(14)9(6-7)8-2-1-3-11(15)12(8)16/h1-6H
ALDJIKXAHSDLLB-UHFFFAOYSA-N
CSID:35579, http://www.chemspider.com/Chemical-Structure.35579.html (accessed 02:52, Apr 24, 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) = 6.34 Log Kow (Exper. database match) = 5.81 Exper. Ref: BioByte (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 359.51 (Adapted Stein & Brown method) Melting Pt (deg C): 122.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.45E-006 (Modified Grain method) Subcooled liquid VP: 7.84E-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): 0.1493 log Kow used: 5.81 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.1 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.032245 mg/L Wat Sol (Exper. database match) = 0.10 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-004 atm-m3/mole Group Method: 2.23E-004 atm-m3/mole Exper Database: 1.40E-04 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.174E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.81 (exp database) Log Kaw used: -2.242 (exp database) Log Koa (KOAWIN v1.10 estimate): 8.052 Log Koa (experimental database): 8.360 Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1211 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7275 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7651 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0825 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3456 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): 0.0105 Pa (7.84E-005 mm Hg) Log Koa (Exp database): 8.360 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000287 Octanol/air (Koa) model: 5.62E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0103 Mackay model : 0.0224 Octanol/air (Koa) model: 0.00448 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.7301 E-12 cm3/molecule-sec Half-Life = 14.649 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0164 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.575E+004 Log Koc: 4.660 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 = 4.394 (BCF = 2.476e+004) log Kow used: 5.81 (expkow database) Volatilization from Water: Henry LC: 0.00014 atm-m3/mole (Henry experimental database) Half-Life from Model River: 8.89 hours Half-Life from Model Lake : 240.3 hours (10.01 days) Removal In Wastewater Treatment: Total removal: 91.19 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.21 percent Total to Air: 0.22 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.431 321 1000 Water 1.7 4.32e+003 1000 Soil 57.1 8.64e+003 1000 Sediment 40.8 3.89e+004 0 Persistence Time: 7.5e+003 hr
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