2,3,4'-Trichlorobiphenyl
c1cc(c(c(c1)Cl)Cl)c2ccc(cc2)Cl
InChI=1S/C12H7Cl3/c13-9-6-4-8(5-7-9)10-2-1-3-11(14)12(10)15/h1-7H
ZMHWQAHZKUPENF-UHFFFAOYSA-N
CSID:34869, http://www.chemspider.com/Chemical-Structure.34869.html (accessed 05:00, Apr 20, 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) = 5.69 Log Kow (Exper. database match) = 5.42 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 340.70 (Adapted Stein & Brown method) Melting Pt (deg C): 100.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4E-005 (Modified Grain method) Subcooled liquid VP: 0.000219 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): 0.5049 log Kow used: 5.42 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.142 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13991 mg/L Wat Sol (Exper. database match) = 0.14 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 : 1.68E-004 atm-m3/mole Group Method: 2.62E-004 atm-m3/mole Exper Database: 1.40E-04 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.685E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.42 (exp database) Log Kaw used: -2.242 (exp database) Log Koa (KOAWIN v1.10 estimate): 7.662 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0777 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0102 (months ) Biowin4 (Primary Survey Model) : 2.9801 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0220 Biowin6 (MITI Non-Linear Model): 0.0088 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0387 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): 0.0292 Pa (0.000219 mm Hg) Log Koa (Koawin est ): 7.662 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000103 Octanol/air (Koa) model: 1.13E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0037 Mackay model : 0.00815 Octanol/air (Koa) model: 0.000901 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.0908 E-12 cm3/molecule-sec Half-Life = 9.806 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 117.673 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00592 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.767E+004 Log Koc: 4.442 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 = 4.093 (BCF = 1.24e+004) log Kow used: 5.42 (expkow database) Volatilization from Water: Henry LC: 0.00014 atm-m3/mole (Henry experimental database) Half-Life from Model River: 8.349 hours Half-Life from Model Lake : 225.6 hours (9.402 days) Removal In Wastewater Treatment: Total removal: 87.32 percent Total biodegradation: 0.73 percent Total sludge adsorption: 86.08 percent Total to Air: 0.51 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.3 235 1000 Water 5.01 1.44e+003 1000 Soil 57 2.88e+003 1000 Sediment 36.7 1.3e+004 0 Persistence Time: 2.46e+003 hr
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