2,3,4-Trimethyl-2-pentene
CC(C)C(=C(C)C)C
InChI=1S/C8H16/c1-6(2)8(5)7(3)4/h6H,1-5H3
SZFRZEBLZFTODC-UHFFFAOYSA-N
CSID:10796, http://www.chemspider.com/Chemical-Structure.10796.html (accessed 01:41, 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) = 4.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 100.00 (Adapted Stein & Brown method) Melting Pt (deg C): -98.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 21.8 (Mean VP of Antoine & Grain methods) MP (exp database): -113.4 deg C BP (exp database): 116.5 deg C VP (exp database): 2.25E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 9.903 log Kow used: 4.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38.261 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E+000 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.250E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.09 (KowWin est) Log Kaw used: 1.629 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.461 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6941 Biowin2 (Non-Linear Model) : 0.8046 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9512 (weeks ) Biowin4 (Primary Survey Model) : 3.6858 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3297 Biowin6 (MITI Non-Linear Model): 0.3282 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2724 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.2963 BioHC Half-Life (days) : 1.9785 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3E+003 Pa (22.5 mm Hg) Log Koa (Koawin est ): 2.461 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1E-009 Octanol/air (Koa) model: 7.1E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.61E-008 Mackay model : 8E-008 Octanol/air (Koa) model: 5.68E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 112.6826 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.139 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 13.752 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 5.81E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 325.8 Log Koc: 2.513 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 = 2.452 (BCF = 283.4) log Kow used: 4.09 (estimated) Volatilization from Water: Henry LC: 1.04 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.082 hours Half-Life from Model Lake : 100.6 hours (4.193 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.79 percent Total biodegradation: 0.07 percent Total sludge adsorption: 19.81 percent Total to Air: 79.91 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.3 0.208 1000 Water 75.7 360 1000 Soil 12.3 720 1000 Sediment 11.7 3.24e+003 0 Persistence Time: 80.9 hr
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