3,4-Dimethylhexane
CCC(C)C(C)CC
InChI=1S/C8H18/c1-5-7(3)8(4)6-2/h7-8H,5-6H2,1-4H3
RNTWWGNZUXGTAX-UHFFFAOYSA-N
CSID:10932, http://www.chemspider.com/Chemical-Structure.10932.html (accessed 14:40, Apr 16, 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) = 4.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 91.17 (Adapted Stein & Brown method) Melting Pt (deg C): -91.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 20.7 (Mean VP of Antoine & Grain methods) BP (exp database): 117.7 deg C VP (exp database): 2.17E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 9.204 log Kow used: 4.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4522 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]: 3.380E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.12 (KowWin est) Log Kaw used: 2.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.030 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6932 Biowin2 (Non-Linear Model) : 0.8000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9467 (weeks ) Biowin4 (Primary Survey Model) : 3.6829 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3714 Biowin6 (MITI Non-Linear Model): 0.4913 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2381 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.8170 BioHC Half-Life (days) : 6.5616 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.89E+003 Pa (21.7 mm Hg) Log Koa (Koawin est ): 2.030 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.04E-009 Octanol/air (Koa) model: 2.63E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.75E-008 Mackay model : 8.29E-008 Octanol/air (Koa) model: 2.1E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.8368 E-12 cm3/molecule-sec Half-Life = 1.210 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.525 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.02E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 398.9 Log Koc: 2.601 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 = 2.475 (BCF = 298.4) log Kow used: 4.12 (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: 20.70 percent Total to Air: 79.16 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 24.1 29 1000 Water 61.5 360 1000 Soil 4.17 720 1000 Sediment 10.2 3.24e+003 0 Persistence Time: 99.6 hr
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