- 5 of 7 defined stereocentres
(2R,3R,5R,6R,7S)-2,3,5,6-Tetrachloro-1,7-bis(dichloromethyl)-7-methylbicyclo[2.2.1]heptane
C[C@@]1(C2[C@H]([C@@H](C1([C@H]([C@@H]2Cl)Cl)C(Cl)Cl)Cl)Cl)C(Cl)Cl
InChI=1S/C10H10Cl8/c1-9(7(15)16)2-3(11)5(13)10(9,8(17)18)6(14)4(2)12/h2-8H,1H3/t2?,3-,4-,5+,6+,9-,10?/m1/s1
FCZHUROLVAKWCN-FXFZNMOHSA-N
CSID:96900, http://www.chemspider.com/Chemical-Structure.96900.html (accessed 06:00, Apr 18, 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) = 5.98 Log Kow (Exper. database match) = 5.52 Exper. Ref: Fisk,AT et al. (1999) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.30 (Adapted Stein & Brown method) Melting Pt (deg C): 129.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.49E-006 (Modified Grain method) Subcooled liquid VP: 2.78E-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): 0.04855 log Kow used: 5.52 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.024706 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.35E-005 atm-m3/mole Group Method: 7.05E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.793E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.52 (exp database) Log Kaw used: -2.750 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.270 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7084 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.4750 (recalcitrant) Biowin4 (Primary Survey Model) : 2.1389 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4137 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1637 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): 0.00371 Pa (2.78E-005 mm Hg) Log Koa (Koawin est ): 8.270 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000809 Octanol/air (Koa) model: 4.57E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0284 Mackay model : 0.0608 Octanol/air (Koa) model: 0.00364 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.8188 E-12 cm3/molecule-sec Half-Life = 5.881 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 70.571 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0446 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.007E+004 Log Koc: 4.955 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.575E-011 L/mol-sec Kb Half-Life at pH 8: 3.340E+008 years Kb Half-Life at pH 7: 3.340E+009 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.550 (BCF = 3551) log Kow used: 5.52 (expkow database) Volatilization from Water: Henry LC: 7.05E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.689E+008 hours (7.039E+006 days) Half-Life from Model Lake : 1.843E+009 hours (7.679E+007 days) Removal In Wastewater Treatment: Total removal: 88.53 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.78 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 8.88e-006 141 1000 Water 1.93 4.32e+003 1000 Soil 70.4 8.64e+003 1000 Sediment 27.7 3.89e+004 0 Persistence Time: 1.12e+004 hr
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