3-Methyl-1-hexene
CCCC(C)C=C
InChI=1S/C7H14/c1-4-6-7(3)5-2/h5,7H,2,4,6H2,1,3H3
RITONZMLZWYPHW-UHFFFAOYSA-N
CSID:17797, http://www.chemspider.com/Chemical-Structure.17797.html (accessed 04:01, Apr 18, 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) = 3.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 79.57 (Adapted Stein & Brown method) Melting Pt (deg C): -94.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 82.7 (Mean VP of Antoine & Grain methods) BP (exp database): 83.9 deg C VP (exp database): 8.24E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 30.77 log Kow used: 3.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.965 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.76E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.472E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.57 (KowWin est) Log Kaw used: 1.289 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.281 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7008 Biowin2 (Non-Linear Model) : 0.8340 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9822 (weeks ) Biowin4 (Primary Survey Model) : 3.7061 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4876 Biowin6 (MITI Non-Linear Model): 0.6398 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3425 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.6999 BioHC Half-Life (days) : 5.0104 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.1E+004 Pa (82.4 mm Hg) Log Koa (Koawin est ): 2.281 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.73E-010 Octanol/air (Koa) model: 4.69E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.86E-009 Mackay model : 2.18E-008 Octanol/air (Koa) model: 3.75E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.5826 E-12 cm3/molecule-sec Half-Life = 0.339 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.064 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 1.59E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 241.3 Log Koc: 2.382 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.048 (BCF = 111.8) log Kow used: 3.57 (estimated) Volatilization from Water: Henry LC: 0.476 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.012 hours Half-Life from Model Lake : 94.13 hours (3.922 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.49 percent Total biodegradation: 0.04 percent Total sludge adsorption: 7.92 percent Total to Air: 91.53 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 8.32 6 1000 Water 78.8 360 1000 Soil 8.81 720 1000 Sediment 4.04 3.24e+003 0 Persistence Time: 77.9 hr
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