Try beta.chemspider
1,1,1,3,3-Pentachlorobutane
CC(CC(Cl)(Cl)Cl)(Cl)Cl
InChI=1S/C4H5Cl5/c1-3(5,6)2-4(7,8)9/h2H2,1H3
FFBFEBDZFWMXBE-UHFFFAOYSA-N
CSID:80420, http://www.chemspider.com/Chemical-Structure.80420.html (accessed 12:11, Jun 3, 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) = 4.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 163.38 (Adapted Stein & Brown method) Melting Pt (deg C): -1.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.14 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.593 log Kow used: 4.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.37 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.35E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.501E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.76 (KowWin est) Log Kaw used: -1.418 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.178 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2869 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4000 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7055 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2174 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0408 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): 260 Pa (1.95 mm Hg) Log Koa (Koawin est ): 6.178 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.15E-008 Octanol/air (Koa) model: 3.7E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.17E-007 Mackay model : 9.23E-007 Octanol/air (Koa) model: 2.96E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0501 E-12 cm3/molecule-sec Half-Life = 213.444 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.7E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 393.3 Log Koc: 2.595 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.167E-006 L/mol-sec Kb Half-Life at pH 8: 1.882E+004 years Kb Half-Life at pH 7: 1.882E+005 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.968 (BCF = 927.9) log Kow used: 4.76 (estimated) Volatilization from Water: Henry LC: 0.000935 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.499 hours Half-Life from Model Lake : 154.5 hours (6.439 days) Removal In Wastewater Treatment: Total removal: 73.40 percent Total biodegradation: 0.54 percent Total sludge adsorption: 63.96 percent Total to Air: 8.90 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.28 5.12e+003 1000 Water 2.51 4.32e+003 1000 Soil 89.1 8.64e+003 1000 Sediment 7.06 3.89e+004 0 Persistence Time: 4.28e+003 hr
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