Try beta.chemspider
4-Chloroheptane
CCCC(CCC)Cl
InChI=1S/C7H15Cl/c1-3-5-7(8)6-4-2/h7H,3-6H2,1-2H3
MGSGWAXIEMEWCQ-UHFFFAOYSA-N
CSID:31924, http://www.chemspider.com/Chemical-Structure.31924.html (accessed 04:39, May 4, 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) = 3.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 132.07 (Adapted Stein & Brown method) Melting Pt (deg C): -63.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.11 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 36.6 log Kow used: 3.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 59.168 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.49E-002 atm-m3/mole Group Method: 5.87E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.410E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.96 (KowWin est) Log Kaw used: 0.264 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.696 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5721 Biowin2 (Non-Linear Model) : 0.3195 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7284 (weeks-months) Biowin4 (Primary Survey Model) : 3.5529 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4605 Biowin6 (MITI Non-Linear Model): 0.4149 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6004 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): 1.12E+003 Pa (8.43 mm Hg) Log Koa (Koawin est ): 3.696 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.67E-009 Octanol/air (Koa) model: 1.22E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.64E-008 Mackay model : 2.14E-007 Octanol/air (Koa) model: 9.75E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.5747 E-12 cm3/molecule-sec Half-Life = 2.338 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.057 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.55E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 445 Log Koc: 2.648 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.313E-013 L/mol-sec Kb Half-Life at pH 8: 9.494E+010 years Kb Half-Life at pH 7: 9.494E+011 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.349 (BCF = 223.3) log Kow used: 3.96 (estimated) Volatilization from Water: Henry LC: 0.0449 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.199 hours Half-Life from Model Lake : 110.4 hours (4.599 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 95.28 percent Total biodegradation: 0.08 percent Total sludge adsorption: 16.83 percent Total to Air: 78.38 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 13.4 56.1 1000 Water 29 900 1000 Soil 51.3 1.8e+003 1000 Sediment 6.24 8.1e+003 0 Persistence Time: 270 hr
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