Try beta.chemspider
1-Chloro-3-methylbutane
CC(C)CCCl
InChI=1S/C5H11Cl/c1-5(2)3-4-6/h5H,3-4H2,1-2H3
CZHLPWNZCJEPJB-UHFFFAOYSA-N
CSID:7605, http://www.chemspider.com/Chemical-Structure.7605.html (accessed 08:20, Apr 24, 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) = 2.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 97.98 (Adapted Stein & Brown method) Melting Pt (deg C): -84.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 39.3 (Mean VP of Antoine & Grain methods) MP (exp database): -104.4 deg C BP (exp database): 98.9 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 319.9 log Kow used: 2.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 555.47 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.55E-002 atm-m3/mole Group Method: 3.08E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.723E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.98 (KowWin est) Log Kaw used: 0.018 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.962 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5854 Biowin2 (Non-Linear Model) : 0.4115 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7904 (weeks ) Biowin4 (Primary Survey Model) : 3.5933 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4451 Biowin6 (MITI Non-Linear Model): 0.4031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5484 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): 4.97E+003 Pa (37.3 mm Hg) Log Koa (Koawin est ): 2.962 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.03E-010 Octanol/air (Koa) model: 2.25E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.18E-008 Mackay model : 4.83E-008 Octanol/air (Koa) model: 1.8E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.5709 E-12 cm3/molecule-sec Half-Life = 2.995 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 35.944 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.5E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 124.9 Log Koc: 2.096 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.813E-013 L/mol-sec Kb Half-Life at pH 8: 1.211E+011 years Kb Half-Life at pH 7: 1.211E+012 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.593 (BCF = 39.14) log Kow used: 2.98 (estimated) Volatilization from Water: Henry LC: 0.0255 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.077 hours Half-Life from Model Lake : 98.33 hours (4.097 days) Removal In Wastewater Treatment: Total removal: 90.98 percent Total biodegradation: 0.03 percent Total sludge adsorption: 2.70 percent Total to Air: 88.25 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 30.5 71.9 1000 Water 46.8 360 1000 Soil 22 720 1000 Sediment 0.754 3.24e+003 0 Persistence Time: 132 hr
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