3,4,5,6,13,13-Hexachloro-10-oxapentacyclo[6.3.1.1~3,6~.0~2,7~.0~9,11~]tridec-4-ene
C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl
InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2
DFBKLUNHFCTMDC-UHFFFAOYSA-N
CSID:2940, http://www.chemspider.com/Chemical-Structure.2940.html (accessed 15:35, Mar 22, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.45 Log Kow (Exper. database match) = 5.40 Exper. Ref: DeBruijn,J et al. (1989) Log Kow (Exper. database match) = 5.20 Exper. Ref: DeBruijn,J et al. (1989) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 340.17 (Adapted Stein & Brown method) Melting Pt (deg C): 135.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.74E-006 (Modified Grain method) MP (exp database): 226-230 deg C BP (exp database): 330 deg C VP (exp database): 3.00E-06 mm Hg at 20 deg C Subcooled liquid VP: 0.000292 mm Hg (20 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.1455 log Kow used: 5.20 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.195 mg/L (25 deg C) Exper. Ref: BIGGAR,JW & RIGGS,RI (1974) Water Sol (Exper. database match) = 0.25 mg/L (25 deg C) Exper. Ref: BIGGAR,JW & RIGGS,RI (1974) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.022128 mg/L Wat Sol (Exper. database match) = 0.20 Exper. Ref: BIGGAR,JW & RIGGS,RI (1974) Wat Sol (Exper. database match) = 0.25 Exper. Ref: BIGGAR,JW & RIGGS,RI (1974) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.41E-007 atm-m3/mole Group Method: Incomplete Exper Database: 1.00E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.438E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.20 (exp database) Log Kaw used: -3.585 (exp database) Log Koa (KOAWIN v1.10 estimate): 8.785 Log Koa (experimental database): 8.130 Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.0013 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.6733 (recalcitrant) Biowin4 (Primary Survey Model) : 2.2245 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1158 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3951 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): 0.0389 Pa (0.000292 mm Hg) Log Koa (Exp database): 8.130 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.71E-005 Octanol/air (Koa) model: 3.31E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00278 Mackay model : 0.00613 Octanol/air (Koa) model: 0.00264 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.0856 E-12 cm3/molecule-sec Half-Life = 1.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.726 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003579 E-17 cm3/molecule-sec Half-Life = 320.239 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.00445 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.06E+004 Log Koc: 4.025 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.713E-002 L/mol-sec Ka Half-Life at pH 7: 12.823 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.304 (BCF = 2014) log Kow used: 5.20 (expkow database) Volatilization from Water: Henry LC: 1E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 116.3 hours (4.844 days) Half-Life from Model Lake : 1432 hours (59.66 days) Removal In Wastewater Treatment: Total removal: 83.13 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.35 percent Total to Air: 0.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.148 25.4 1000 Water 3.61 4.32e+003 1000 Soil 69.2 8.64e+003 1000 Sediment 27.1 3.89e+004 0 Persistence Time: 6.14e+003 hr
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