2,4,4-Trimethyl-2-pentene
CC(=CC(C)(C)C)C
InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h6H,1-5H3
LAAVYEUJEMRIGF-UHFFFAOYSA-N
CSID:7581, http://www.chemspider.com/Chemical-Structure.7581.html (accessed 03:07, 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) = 4.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 97.02 (Adapted Stein & Brown method) Melting Pt (deg C): -83.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 35.3 (Mean VP of Antoine & Grain methods) MP (exp database): -106.3 deg C BP (exp database): 104.9 deg C VP (exp database): 3.59E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 11.91 log Kow used: 4.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.192 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.81E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.376E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.00 (KowWin est) Log Kaw used: 1.557 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.443 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5102 Biowin2 (Non-Linear Model) : 0.4236 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7391 (weeks-months) Biowin4 (Primary Survey Model) : 3.5324 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4542 Biowin6 (MITI Non-Linear Model): 0.4528 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0305 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.6732 BioHC Half-Life (days) : 4.7123 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.79E+003 Pa (35.9 mm Hg) Log Koa (Koawin est ): 2.443 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.27E-010 Octanol/air (Koa) model: 6.81E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.26E-008 Mackay model : 5.01E-008 Octanol/air (Koa) model: 5.45E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.6738 E-12 cm3/molecule-sec Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.464 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 3.64E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 275.5 Log Koc: 2.440 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 = 2.380 (BCF = 240) log Kow used: 4.00 (estimated) Volatilization from Water: Henry LC: 0.881 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: 99.75 percent Total biodegradation: 0.06 percent Total sludge adsorption: 17.19 percent Total to Air: 82.49 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.33 1.18 1000 Water 72.5 900 1000 Soil 9.04 1.8e+003 1000 Sediment 17.1 8.1e+003 0 Persistence Time: 107 hr
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