- 5 of 5 defined stereocentres
(1R,2S,3R,6S,7S)-1,7,8,9,10,10-Hexachlorotricyclo[5.2.1.0~2,6~]deca-4,8-dien-3-ol
C1=C[C@H]([C@@H]2[C@H]1[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)O
InChI=1S/C10H6Cl6O/c11-6-7(12)9(14)5-3(1-2-4(5)17)8(6,13)10(9,15)16/h1-5,17H/t3-,4+,5-,8-,9+/m0/s1
YQWCIPIEEBVRNY-LCOJHDNXSA-N
CSID:4955610, http://www.chemspider.com/Chemical-Structure.4955610.html (accessed 07:27, Apr 19, 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) = 4.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 346.19 (Adapted Stein & Brown method) Melting Pt (deg C): 131.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.69E-007 (Modified Grain method) Subcooled liquid VP: 6.71E-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): 5.398 log Kow used: 4.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.67302 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.82E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.922E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.15 (KowWin est) Log Kaw used: -6.128 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.278 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4828 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.8995 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4012 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0766 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1505 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): 0.000895 Pa (6.71E-006 mm Hg) Log Koa (Koawin est ): 10.278 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00335 Octanol/air (Koa) model: 0.00466 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.108 Mackay model : 0.212 Octanol/air (Koa) model: 0.271 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.7514 E-12 cm3/molecule-sec Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.894 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.003578 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.16 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1585 Log Koc: 3.200 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 = 2.492 (BCF = 310.5) log Kow used: 4.15 (estimated) Volatilization from Water: Henry LC: 1.82E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.06E+004 hours (2525 days) Half-Life from Model Lake : 6.613E+005 hours (2.755E+004 days) Removal In Wastewater Treatment: Total removal: 37.35 percent Total biodegradation: 0.38 percent Total sludge adsorption: 36.97 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 0.00798 1.01 1000 Water 5.76 4.32e+003 1000 Soil 90.6 8.64e+003 1000 Sediment 3.66 3.89e+004 0 Persistence Time: 5.09e+003 hr
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