3,3,4,4-Tetramethylhexane
CCC(C)(C)C(C)(C)CC
InChI=1S/C10H22/c1-7-9(3,4)10(5,6)8-2/h7-8H2,1-6H3
MCEYLFHKATVXLN-UHFFFAOYSA-N
CSID:71184, http://www.chemspider.com/Chemical-Structure.71184.html (accessed 11:01, 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) = 5.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 119.91 (Adapted Stein & Brown method) Melting Pt (deg C): -54.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.09 (Mean VP of Antoine & Grain methods) BP (exp database): 170 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.204 log Kow used: 5.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.55555 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.30E+000 atm-m3/mole Group Method: 9.74E+000 atm-m3/mole 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: 5.03 (KowWin est) Log Kaw used: 2.336 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.694 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3119 Biowin2 (Non-Linear Model) : 0.0788 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4605 (weeks-months) Biowin4 (Primary Survey Model) : 3.3356 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5254 Biowin6 (MITI Non-Linear Model): 0.5477 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2578 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.3903 BioHC Half-Life (days) : 24.5644 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 255 Pa (1.91 mm Hg) Log Koa (Koawin est ): 2.694 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.18E-008 Octanol/air (Koa) model: 1.21E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.25E-007 Mackay model : 9.42E-007 Octanol/air (Koa) model: 9.71E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.3013 E-12 cm3/molecule-sec Half-Life = 3.240 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 38.879 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.84E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 886.8 Log Koc: 2.948 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 = 3.173 (BCF = 1490) log Kow used: 5.03 (estimated) Volatilization from Water: Henry LC: 5.3 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.217 hours Half-Life from Model Lake : 113.3 hours (4.721 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.97 percent Total biodegradation: 0.15 percent Total sludge adsorption: 48.55 percent Total to Air: 51.27 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 13.7 77.8 1000 Water 23.6 900 1000 Soil 5.14 1.8e+003 1000 Sediment 57.6 8.1e+003 0 Persistence Time: 324 hr
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