2,3,3-Trimethylpentane
CCC(C)(C)C(C)C
InChI=1S/C8H18/c1-6-8(4,5)7(2)3/h7H,6H2,1-5H3
OKVWYBALHQFVFP-UHFFFAOYSA-N
CSID:10742, http://www.chemspider.com/Chemical-Structure.10742.html (accessed 01:12, 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): 81.44 (Adapted Stein & Brown method) Melting Pt (deg C): -85.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 23.4 (Mean VP of Antoine & Grain methods) MP (exp database): -100.9 deg C BP (exp database): 114.8 deg C VP (exp database): 2.70E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 9.91 log Kow used: 4.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.6014 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.01E+000 atm-m3/mole Group Method: 4.88E+000 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.549E-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: 2.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.000 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5092 Biowin2 (Non-Linear Model) : 0.4166 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7346 (weeks-months) Biowin4 (Primary Survey Model) : 3.5295 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4407 Biowin6 (MITI Non-Linear Model): 0.5134 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0359 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.0373 BioHC Half-Life (days) : 10.8957 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.6E+003 Pa (27 mm Hg) Log Koa (Koawin est ): 2.000 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.33E-010 Octanol/air (Koa) model: 2.45E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.01E-008 Mackay model : 6.67E-008 Octanol/air (Koa) model: 1.96E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.3714 E-12 cm3/molecule-sec Half-Life = 2.447 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.362 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.84E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 306.7 Log Koc: 2.487 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 = 2.446 (BCF = 279.2) log Kow used: 4.09 (estimated) Volatilization from Water: Henry LC: 3.01 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.091 hours Half-Life from Model Lake : 101.5 hours (4.23 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.93 percent Total biodegradation: 0.07 percent Total sludge adsorption: 19.78 percent Total to Air: 80.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 27.4 58.7 1000 Water 54.1 900 1000 Soil 2.75 1.8e+003 1000 Sediment 15.8 8.1e+003 0 Persistence Time: 144 hr
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