4,5,6,7-Tetrachloro-2-benzofuran-1(3H)-one
C1c2c(c(c(c(c2Cl)Cl)Cl)Cl)C(=O)O1
InChI=1S/C8H2Cl4O2/c9-4-2-1-14-8(13)3(2)5(10)7(12)6(4)11/h1H2
NMWKWBPNKPGATC-UHFFFAOYSA-N
CSID:31144, http://www.chemspider.com/Chemical-Structure.31144.html (accessed 12:43, 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) = 3.29 Log Kow (Exper. database match) = 3.20 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 358.72 (Adapted Stein & Brown method) Melting Pt (deg C): 118.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.02E-007 (Modified Grain method) MP (exp database): 209.5 deg C VP (exp database): 2.25E-08 mm Hg at 23 deg C Subcooled liquid VP: 1.5E-006 mm Hg (23 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 32.97 log Kow used: 3.20 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 2.5 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1994) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.2854 mg/L Wat Sol (Exper. database match) = 2.50 Exper. Ref: TOMLIN,C (1994) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.84E-006 atm-m3/mole Group Method: 5.60E-007 atm-m3/mole Exper Database: 3.22E-09 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.788E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (exp database) Log Kaw used: -6.881 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.081 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0626 Biowin2 (Non-Linear Model) : 0.0079 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9121 (months ) Biowin4 (Primary Survey Model) : 3.0230 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2159 Biowin6 (MITI Non-Linear Model): 0.0202 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6085 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): 0.0002 Pa (1.5E-006 mm Hg) Log Koa (Koawin est ): 10.081 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.015 Octanol/air (Koa) model: 0.00296 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.351 Mackay model : 0.545 Octanol/air (Koa) model: 0.191 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.0225 E-12 cm3/molecule-sec Half-Life = 10.461 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.448 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 616.9 Log Koc: 2.790 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 = 1.764 (BCF = 58.08) log Kow used: 3.20 (expkow database) Volatilization from Water: Henry LC: 3.22E-009 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.998E+005 hours (1.249E+004 days) Half-Life from Model Lake : 3.271E+006 hours (1.363E+005 days) Removal In Wastewater Treatment: Total removal: 7.80 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.66 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 0.0175 251 1000 Water 9.98 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.405 1.3e+004 0 Persistence Time: 2.73e+003 hr
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