1-Chloro-2-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene
c1ccc(c(c1)C(c2ccc(cc2)Cl)C(Cl)(Cl)Cl)Cl
InChI=1S/C14H9Cl5/c15-10-7-5-9(6-8-10)13(14(17,18)19)11-3-1-2-4-12(11)16/h1-8,13H
CVUGPAFCQJIYDT-UHFFFAOYSA-N
CSID:12543, http://www.chemspider.com/Chemical-Structure.12543.html (accessed 00:35, Apr 19, 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) = 6.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 367.95 (Adapted Stein & Brown method) Melting Pt (deg C): 123.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.2E-006 (Modified Grain method) VP (exp database): 1.35E-06 mm Hg at 25 deg C Subcooled liquid VP: 1.26E-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): 0.009171 log Kow used: 6.79 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 0.085 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0034255 mg/L Wat Sol (Exper. database match) = 0.09 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 : 1.53E-005 atm-m3/mole Group Method: Incomplete Exper Database: 7.41E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.645E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.79 (KowWin est) Log Kaw used: -3.519 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.309 Log Koa (experimental database): 9.450 Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2495 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1961 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4818 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2033 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1915 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): 0.00168 Pa (1.26E-005 mm Hg) Log Koa (Exp database): 9.450 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00179 Octanol/air (Koa) model: 0.000692 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0606 Mackay model : 0.125 Octanol/air (Koa) model: 0.0524 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.4350 E-12 cm3/molecule-sec Half-Life = 3.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 37.365 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0928 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.249E+005 Log Koc: 5.352 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 = 4.532 (BCF = 3.402e+004) log Kow used: 6.79 (estimated) Volatilization from Water: Henry LC: 7.41E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 150.7 hours (6.279 days) Half-Life from Model Lake : 1802 hours (75.07 days) Removal In Wastewater Treatment: Total removal: 93.73 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.95 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 0.154 74.7 1000 Water 0.902 4.32e+003 1000 Soil 41 8.64e+003 1000 Sediment 58 3.89e+004 0 Persistence Time: 1.05e+004 hr
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