Try beta.chemspider
3-(Chloromethyl)heptane
CCCCC(CC)CCl
InChI=1S/C8H17Cl/c1-3-5-6-8(4-2)7-9/h8H,3-7H2,1-2H3
WLVCBAMXYMWGLJ-UHFFFAOYSA-N
CSID:28980, http://www.chemspider.com/Chemical-Structure.28980.html (accessed 17:52, 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) = 4.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 166.22 (Adapted Stein & Brown method) Melting Pt (deg C): -47.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42 (Mean VP of Antoine & Grain methods) BP (exp database): 172 deg C VP (exp database): 1.20E+00 mm Hg at 20 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 12.16 log Kow used: 4.45 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 100 mg/L (20 deg C) Exper. Ref: RIDDICK,JA ET AL. (1986) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.972 mg/L Wat Sol (Exper. database match) = 100.00 Exper. Ref: RIDDICK,JA ET AL. (1986) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.96E-002 atm-m3/mole Group Method: 8.68E-002 atm-m3/mole Exper Database: 2.35E-03 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.285E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.45 (KowWin est) Log Kaw used: -1.017 (exp database) Log Koa (KOAWIN v1.10 estimate): 5.467 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6738 Biowin2 (Non-Linear Model) : 0.7086 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9958 (weeks ) Biowin4 (Primary Survey Model) : 3.8017 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4681 Biowin6 (MITI Non-Linear Model): 0.4209 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3087 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): 160 Pa (1.2 mm Hg) Log Koa (Koawin est ): 5.467 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.87E-008 Octanol/air (Koa) model: 7.19E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.77E-007 Mackay model : 1.5E-006 Octanol/air (Koa) model: 5.76E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.9515 E-12 cm3/molecule-sec Half-Life = 1.539 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.464 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.09E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 859.8 Log Koc: 2.934 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.354E-015 L/mol-sec Kb Half-Life at pH 8: 4.102E+012 years Kb Half-Life at pH 7: 4.102E+013 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.727 (BCF = 533.4) log Kow used: 4.45 (estimated) Volatilization from Water: Henry LC: 0.00235 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.548 hours Half-Life from Model Lake : 119.1 hours (4.964 days) Removal In Wastewater Treatment: Total removal: 70.58 percent Total biodegradation: 0.35 percent Total sludge adsorption: 44.94 percent Total to Air: 25.28 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.87 36.9 1000 Water 14.6 360 1000 Soil 76.5 720 1000 Sediment 5.01 3.24e+003 0 Persistence Time: 437 hr
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