1,5,7,8,9,10,10-Heptachlorotricyclo[5.2.1.0~2,6~]deca-3,8-diene
C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl
InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H
FRCCEHPWNOQAEU-UHFFFAOYSA-N
CSID:3463, http://www.chemspider.com/Chemical-Structure.3463.html (accessed 16:39, Nov 30, 2023)
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) = 5.86 Log Kow (Exper. database match) = 5.47 Exper. Ref: Simpson,CD et al. (1995) Log Kow (Exper. database match) = 6.10 Exper. Ref: Simpson,CD et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 330.54 (Adapted Stein & Brown method) Melting Pt (deg C): 118.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000238 (Modified Grain method) MP (exp database): 95.5 deg C BP (exp database): 310 deg C VP (exp database): 4.00E-04 mm Hg at 25 deg C Subcooled liquid VP: 0.00199 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.0276 log Kow used: 6.10 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.18 mg/L (25 deg C) Exper. Ref: BIGGAR,JW & RIGGS,RI (1974) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0091537 mg/L Wat Sol (Exper. database match) = 0.18 Exper. Ref: BIGGAR,JW & RIGGS,RI (1974) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-004 atm-m3/mole Group Method: Incomplete Exper Database: 2.94E-04 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.236E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.10 (exp database) Log Kaw used: -1.920 (exp database) Log Koa (KOAWIN v1.10 estimate): 8.020 Log Koa (experimental database): 7.640 Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7617 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.5256 (recalcitrant) Biowin4 (Primary Survey Model) : 2.1445 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1383 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2979 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): 0.265 Pa (0.00199 mm Hg) Log Koa (Exp database): 7.640 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.13E-005 Octanol/air (Koa) model: 1.07E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000408 Mackay model : 0.000904 Octanol/air (Koa) model: 0.000856 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.4603 E-12 cm3/molecule-sec Half-Life = 0.221 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.649 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): 0.000656 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.241E+004 Log Koc: 4.719 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 = 3.997 (BCF = 9931) log Kow used: 6.10 (expkow database) Volatilization from Water: Henry LC: 0.000294 atm-m3/mole (Henry experimental database) Half-Life from Model River: 5.819 hours Half-Life from Model Lake : 225.5 hours (9.396 days) Removal In Wastewater Treatment: Total removal: 92.57 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.59 percent Total to Air: 0.22 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00798 1.09 1000 Water 1.28 4.32e+003 1000 Soil 52.1 8.64e+003 1000 Sediment 46.6 3.89e+004 0 Persistence Time: 7.95e+003 hr
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