3-Ethyl-2-pentene
CCC(=CC)CC
InChI=1S/C7H14/c1-4-7(5-2)6-3/h4H,5-6H2,1-3H3
XMYFZAWUNVHVGI-UHFFFAOYSA-N
CSID:12607, http://www.chemspider.com/Chemical-Structure.12607.html (accessed 13:44, Apr 19, 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) = 3.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 97.00 (Adapted Stein & Brown method) Melting Pt (deg C): -90.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 50.8 (Mean VP of Antoine & Grain methods) BP (exp database): 96 deg C VP (exp database): 5.28E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 27.83 log Kow used: 3.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41.86 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.63E-001 atm-m3/mole Group Method: 6.58E-001 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.358E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.62 (KowWin est) Log Kaw used: 1.433 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.187 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) : 0.5263 Biowin6 (MITI Non-Linear Model): 0.6540 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5758 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.3253 BioHC Half-Life (days) : 2.1149 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 7.04E+003 Pa (52.8 mm Hg) Log Koa (Koawin est ): 2.187 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.26E-010 Octanol/air (Koa) model: 3.78E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.54E-008 Mackay model : 3.41E-008 Octanol/air (Koa) model: 3.02E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.2386 E-12 cm3/molecule-sec Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.438 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 2.47E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 252.8 Log Koc: 2.403 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 = 2.088 (BCF = 122.4) log Kow used: 3.62 (estimated) Volatilization from Water: Henry LC: 0.663 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: 99.63 percent Total biodegradation: 0.04 percent Total sludge adsorption: 8.72 percent Total to Air: 90.88 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.858 0.523 1000 Water 86.3 360 1000 Soil 7.97 720 1000 Sediment 4.9 3.24e+003 0 Persistence Time: 71.2 hr
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