Try beta.chemspider
2,5-Dichlorohexane
CC(CCC(C)Cl)Cl
InChI=1S/C6H12Cl2/c1-5(7)3-4-6(2)8/h5-6H,3-4H2,1-2H3
RRFNCPBJVPQIPP-UHFFFAOYSA-N
CSID:24059, http://www.chemspider.com/Chemical-Structure.24059.html (accessed 06:13, 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) = 3.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 144.02 (Adapted Stein & Brown method) Melting Pt (deg C): -57.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.29 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 55.13 log Kow used: 3.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 123.51 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.77E-002 atm-m3/mole Group Method: 1.02E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.958E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.65 (KowWin est) Log Kaw used: 0.188 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.462 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4509 Biowin2 (Non-Linear Model) : 0.0522 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5101 (weeks-months) Biowin4 (Primary Survey Model) : 3.4228 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2513 Biowin6 (MITI Non-Linear Model): 0.0737 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3679 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): 647 Pa (4.85 mm Hg) Log Koa (Koawin est ): 3.462 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.64E-009 Octanol/air (Koa) model: 7.11E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.68E-007 Mackay model : 3.71E-007 Octanol/air (Koa) model: 5.69E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.7386 E-12 cm3/molecule-sec Half-Life = 3.906 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 46.868 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.69E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 356 Log Koc: 2.551 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.496E-012 L/mol-sec Kb Half-Life at pH 8: 2.313E+009 years Kb Half-Life at pH 7: 2.313E+010 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.110 (BCF = 128.7) log Kow used: 3.65 (estimated) Volatilization from Water: Henry LC: 0.00102 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.986 hours Half-Life from Model Lake : 126.1 hours (5.253 days) Removal In Wastewater Treatment: Total removal: 40.02 percent Total biodegradation: 0.17 percent Total sludge adsorption: 14.56 percent Total to Air: 25.30 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.04 93.7 1000 Water 11 900 1000 Soil 83.9 1.8e+003 1000 Sediment 1.13 8.1e+003 0 Persistence Time: 820 hr
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