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2,6-Dimethyl-1-heptene
CC(C)CCCC(=C)C
InChI=1S/C9H18/c1-8(2)6-5-7-9(3)4/h9H,1,5-7H2,2-4H3
JUUMAEXLYIMEOD-UHFFFAOYSA-N
CSID:68962, http://www.chemspider.com/Chemical-Structure.68962.html (accessed 01:05, Apr 25, 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) = 4.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 121.03 (Adapted Stein & Brown method) Melting Pt (deg C): -77.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 18 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.208 log Kow used: 4.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5573 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.90E-001 atm-m3/mole Group Method: 1.90E+000 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.320E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.61 (KowWin est) Log Kaw used: 1.607 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.003 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6874 Biowin2 (Non-Linear Model) : 0.7714 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9202 (weeks ) Biowin4 (Primary Survey Model) : 3.6656 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4478 Biowin6 (MITI Non-Linear Model): 0.5462 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3624 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.6760 BioHC Half-Life (days) : 4.7428 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.24E+003 Pa (16.8 mm Hg) Log Koa (Koawin est ): 3.003 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.34E-009 Octanol/air (Koa) model: 2.47E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.84E-008 Mackay model : 1.07E-007 Octanol/air (Koa) model: 1.98E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.2317 E-12 cm3/molecule-sec Half-Life = 0.184 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.204 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): 7.78E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 656.7 Log Koc: 2.817 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 = 2.848 (BCF = 704.5) log Kow used: 4.61 (estimated) Volatilization from Water: Henry LC: 0.99 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.147 hours Half-Life from Model Lake : 106.7 hours (4.447 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.81 percent Total biodegradation: 0.12 percent Total sludge adsorption: 37.16 percent Total to Air: 62.53 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.17 3.7 1000 Water 48.6 360 1000 Soil 24.6 720 1000 Sediment 23.7 3.24e+003 0 Persistence Time: 125 hr
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