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3-Chloro-2-methylpentane
CCC(C(C)C)Cl
InChI=1S/C6H13Cl/c1-4-6(7)5(2)3/h5-6H,4H2,1-3H3
FCPXHGJZKRXGJY-UHFFFAOYSA-N
CSID:125491, http://www.chemspider.com/Chemical-Structure.125491.html (accessed 12:53, Apr 25, 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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 94.39 (Adapted Stein & Brown method) Melting Pt (deg C): -87.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 47.6 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 125.9 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 305.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.38E-002 atm-m3/mole Group Method: 4.99E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.000E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: 0.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.250 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5787 Biowin2 (Non-Linear Model) : 0.3643 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7594 (weeks ) Biowin4 (Primary Survey Model) : 3.5731 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3037 Biowin6 (MITI Non-Linear Model): 0.2129 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2770 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): 6.07E+003 Pa (45.5 mm Hg) Log Koa (Koawin est ): 3.250 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.95E-010 Octanol/air (Koa) model: 4.37E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.79E-008 Mackay model : 3.96E-008 Octanol/air (Koa) model: 3.49E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.6518 E-12 cm3/molecule-sec Half-Life = 4.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 48.402 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.87E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 206.4 Log Koc: 2.315 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.532E-013 L/mol-sec Kb Half-Life at pH 8: 8.673E+010 years Kb Half-Life at pH 7: 8.673E+011 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.914 (BCF = 82.06) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 0.0338 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.14 hours Half-Life from Model Lake : 104.5 hours (4.355 days) Removal In Wastewater Treatment: Total removal: 93.20 percent Total biodegradation: 0.04 percent Total sludge adsorption: 5.90 percent Total to Air: 87.26 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 28.1 96.8 1000 Water 38.6 360 1000 Soil 31.9 720 1000 Sediment 1.37 3.24e+003 0 Persistence Time: 160 hr
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