3,4,5,6-Tetrachloro-1,2-benzenediol
c1(c(c(c(c(c1Cl)Cl)Cl)Cl)O)O
InChI=1S/C6H2Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H
RRBMVWQICIXSEO-UHFFFAOYSA-N
CSID:13880, http://www.chemspider.com/Chemical-Structure.13880.html (accessed 15:36, Mar 29, 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) = 3.61 Log Kow (Exper. database match) = 4.29 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 330.23 (Adapted Stein & Brown method) Melting Pt (deg C): 121.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.15E-006 (Modified Grain method) Subcooled liquid VP: 3.78E-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): 20.04 log Kow used: 4.29 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 2.7 mg/L ( deg C) Exper. Ref: KOLSET,K & HEIBERG,A (1988) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1191.9 mg/L Wat Sol (Exper. database match) = 2.70 Exper. Ref: KOLSET,K & HEIBERG,A (1988) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-011 atm-m3/mole Group Method: 4.25E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.755E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.29 (exp database) Log Kaw used: -9.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.433 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1315 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9377 (months ) Biowin4 (Primary Survey Model) : 2.9081 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1278 Biowin6 (MITI Non-Linear Model): 0.0107 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6116 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): 0.00504 Pa (3.78E-005 mm Hg) Log Koa (Koawin est ): 13.433 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000595 Octanol/air (Koa) model: 6.65 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.021 Mackay model : 0.0455 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.2479 E-12 cm3/molecule-sec Half-Life = 8.571 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 102.856 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0333 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3380 Log Koc: 3.529 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 = 2.203 (BCF = 159.7) log Kow used: 4.29 (expkow database) Volatilization from Water: Henry LC: 4.25E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.169E+007 hours (9.037E+005 days) Half-Life from Model Lake : 2.366E+008 hours (9.859E+006 days) Removal In Wastewater Treatment: Total removal: 44.73 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.29 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 0.000197 206 1000 Water 8.08 1.44e+003 1000 Soil 87.1 2.88e+003 1000 Sediment 4.87 1.3e+004 0 Persistence Time: 3.01e+003 hr
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