3,3,5,5-Tetrachloro-4-hydroxy-2-(trichloromethyl)-1-cyclopentene-1-carbaldehyde
C(=O)C1=C(C(C(C1(Cl)Cl)O)(Cl)Cl)C(Cl)(Cl)Cl
InChI=1S/C7H3Cl7O2/c8-5(9)2(1-15)3(7(12,13)14)6(10,11)4(5)16/h1,4,16H
DXCKXLJBDSYGTI-UHFFFAOYSA-N
CSID:114721, http://www.chemspider.com/Chemical-Structure.114721.html (accessed 02:10, 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) = 2.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 354.77 (Adapted Stein & Brown method) Melting Pt (deg C): 132.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.22E-007 (Modified Grain method) Subcooled liquid VP: 3.81E-006 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): 78.64 log Kow used: 2.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 125.51 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.98E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.979E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.70 (KowWin est) Log Kaw used: -10.092 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.792 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3155 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.7212 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4794 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4150 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0256 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): 0.000508 Pa (3.81E-006 mm Hg) Log Koa (Koawin est ): 12.792 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00591 Octanol/air (Koa) model: 1.52 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.176 Mackay model : 0.321 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.7073 E-12 cm3/molecule-sec Half-Life = 0.317 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.808 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.028000 E-17 cm3/molecule-sec Half-Life = 40.929 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.248 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 40.73 Log Koc: 1.610 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 = 1.375 (BCF = 23.73) log Kow used: 2.70 (estimated) Volatilization from Water: Henry LC: 1.98E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.667E+008 hours (2.361E+007 days) Half-Life from Model Lake : 6.182E+009 hours (2.576E+008 days) Removal In Wastewater Treatment: Total removal: 3.81 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.70 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 6.14e-006 7.56 1000 Water 9.5 4.32e+003 1000 Soil 90.4 8.64e+003 1000 Sediment 0.131 3.89e+004 0 Persistence Time: 5.47e+003 hr
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