2,2,4,4-Tetramethylpentane
CC(C)(C)CC(C)(C)C
InChI=1S/C9H20/c1-8(2,3)7-9(4,5)6/h7H2,1-6H3
GUMULFRCHLJNDY-UHFFFAOYSA-N
CSID:13439, http://www.chemspider.com/Chemical-Structure.13439.html (accessed 19:10, 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) = 4.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 96.20 (Adapted Stein & Brown method) Melting Pt (deg C): -67.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 17.1 (Mean VP of Antoine & Grain methods) MP (exp database): -66.5 deg C BP (exp database): 122.2 deg C VP (exp database): 2.00E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.606 log Kow used: 4.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7245 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.00E+000 atm-m3/mole Group Method: 6.89E+000 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.003E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.54 (KowWin est) Log Kaw used: 2.214 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.326 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3186 Biowin2 (Non-Linear Model) : 0.0946 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4915 (weeks-months) Biowin4 (Primary Survey Model) : 3.3558 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5177 Biowin6 (MITI Non-Linear Model): 0.5417 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2838 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.3239 BioHC Half-Life (days) : 21.0817 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.67E+003 Pa (20 mm Hg) Log Koa (Koawin est ): 2.326 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.12E-009 Octanol/air (Koa) model: 5.2E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.06E-008 Mackay model : 9E-008 Octanol/air (Koa) model: 4.16E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.4167 E-12 cm3/molecule-sec Half-Life = 4.426 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 53.110 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.53E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 393.3 Log Koc: 2.595 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 = 2.795 (BCF = 623.9) log Kow used: 4.54 (estimated) Volatilization from Water: Henry LC: 4 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.156 hours Half-Life from Model Lake : 107.6 hours (4.482 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.95 percent Total biodegradation: 0.11 percent Total sludge adsorption: 34.76 percent Total to Air: 65.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 25.8 106 1000 Water 38.7 900 1000 Soil 3.79 1.8e+003 1000 Sediment 31.8 8.1e+003 0 Persistence Time: 200 hr
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