3,3',5,5'-Tetrachloro-1,1'-bi(2,5-cyclohexadien-1-ylidene)-4,4'-dione
C1=C(C(=O)C(=CC1=C2C=C(C(=O)C(=C2)Cl)Cl)Cl)Cl
InChI=1S/C12H4Cl4O2/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4H
LVEOTTHDAMKQML-UHFFFAOYSA-N
CSID:87592, http://www.chemspider.com/Chemical-Structure.87592.html (accessed 10:38, 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) = 3.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.35 (Adapted Stein & Brown method) Melting Pt (deg C): 155.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-006 (Modified Grain method) Subcooled liquid VP: 2.53E-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): 9.458 log Kow used: 3.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.96589 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.29E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.196E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.49 (KowWin est) Log Kaw used: -7.871 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.361 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1624 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7500 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9363 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0188 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3004 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): 0.00337 Pa (2.53E-005 mm Hg) Log Koa (Koawin est ): 11.361 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000889 Octanol/air (Koa) model: 0.0564 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0311 Mackay model : 0.0664 Octanol/air (Koa) model: 0.818 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.2220 E-12 cm3/molecule-sec Half-Life = 0.393 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.715 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.190905 E-17 cm3/molecule-sec Half-Life = 6.003 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.0488 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 391.5 Log Koc: 2.593 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 = 1.991 (BCF = 97.84) log Kow used: 3.49 (estimated) Volatilization from Water: Henry LC: 3.29E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.193E+006 hours (1.331E+005 days) Half-Life from Model Lake : 3.484E+007 hours (1.451E+006 days) Removal In Wastewater Treatment: Total removal: 12.81 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.62 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 0.000612 8.85 1000 Water 4.85 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 0.513 3.89e+004 0 Persistence Time: 7.52e+003 hr
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