3,3,4-Trimethylhexane
CCC(C)C(C)(C)CC
InChI=1S/C9H20/c1-6-8(3)9(4,5)7-2/h8H,6-7H2,1-5H3
ARWOOWBJJKVYOV-UHFFFAOYSA-N
CSID:26067, http://www.chemspider.com/Chemical-Structure.26067.html (accessed 12:00, 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) = 4.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 105.71 (Adapted Stein & Brown method) Melting Pt (deg C): -73.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.79 (Mean VP of Antoine & Grain methods) MP (exp database): -101.2 deg C BP (exp database): 140.5 deg C VP (exp database): 8.87E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.349 log Kow used: 4.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1742 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]: 3.926E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.58 (KowWin est) Log Kaw used: 2.214 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.366 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5026 Biowin2 (Non-Linear Model) : 0.3692 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7036 (weeks-months) Biowin4 (Primary Survey Model) : 3.5092 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4484 Biowin6 (MITI Non-Linear Model): 0.5196 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0099 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.1037 BioHC Half-Life (days) : 12.6957 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.18E+003 Pa (8.87 mm Hg) Log Koa (Koawin est ): 2.366 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.54E-009 Octanol/air (Koa) model: 5.7E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.16E-008 Mackay model : 2.03E-007 Octanol/air (Koa) model: 4.56E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.0691 E-12 cm3/molecule-sec Half-Life = 1.762 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.149 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.47E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 592.6 Log Koc: 2.773 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 = 2.824 (BCF = 666.9) log Kow used: 4.58 (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: 36.09 percent Total to Air: 63.75 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 17.2 42.3 1000 Water 41.3 900 1000 Soil 4.4 1.8e+003 1000 Sediment 37.1 8.1e+003 0 Persistence Time: 188 hr
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