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1,1-Dichloro-3-methylhexane
CCCC(C)CC(Cl)Cl
InChI=1S/C7H14Cl2/c1-3-4-6(2)5-7(8)9/h6-7H,3-5H2,1-2H3
JIVLDPKXUSKHJH-UHFFFAOYSA-N
CSID:467281, http://www.chemspider.com/Chemical-Structure.467281.html (accessed 06:58, Jun 1, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 165.87 (Adapted Stein & Brown method) Melting Pt (deg C): -45.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.9 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 18.09 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39.112 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.00E-002 atm-m3/mole Group Method: 3.22E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.337E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: 0.311 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.829 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4443 Biowin2 (Non-Linear Model) : 0.0432 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4791 (weeks-months) Biowin4 (Primary Survey Model) : 3.4026 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2590 Biowin6 (MITI Non-Linear Model): 0.0754 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3939 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): 231 Pa (1.73 mm Hg) Log Koa (Koawin est ): 3.829 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.3E-008 Octanol/air (Koa) model: 1.66E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.7E-007 Mackay model : 1.04E-006 Octanol/air (Koa) model: 1.32E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.5896 E-12 cm3/molecule-sec Half-Life = 1.623 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.478 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.55E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 687.9 Log Koc: 2.838 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.708E-012 L/mol-sec Kb Half-Life at pH 8: 2.849E+009 years Kb Half-Life at pH 7: 2.849E+010 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.488 (BCF = 307.5) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 0.0322 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.351 hours Half-Life from Model Lake : 123.8 hours (5.157 days) Removal In Wastewater Treatment: Total removal: 93.94 percent Total biodegradation: 0.10 percent Total sludge adsorption: 22.74 percent Total to Air: 71.10 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.25 39 1000 Water 20.7 900 1000 Soil 65.3 1.8e+003 1000 Sediment 6.77 8.1e+003 0 Persistence Time: 379 hr
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