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2,3,4-Trimethylpentane
CC(C)C(C)C(C)C
InChI=1S/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3
RLPGDEORIPLBNF-UHFFFAOYSA-N
CSID:10795, http://www.chemspider.com/Chemical-Structure.10795.html (accessed 01:58, Apr 27, 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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 76.32 (Adapted Stein & Brown method) Melting Pt (deg C): -103.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 24.7 (Mean VP of Antoine & Grain methods) MP (exp database): -109.2 deg C BP (exp database): 113.5 deg C VP (exp database): 2.71E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 10.63 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 2.3 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1096 mg/L Wat Sol (Exper. database match) = 2.30 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) 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: 5.87E+000 atm-m3/mole Exper Database: 1.77E+00 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.492E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: 1.860 (exp database) Log Koa (KOAWIN v1.10 estimate): 2.190 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) : 0.2223 Biowin6 (MITI Non-Linear Model): 0.2740 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0593 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.8783 BioHC Half-Life (days) : 7.5563 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.61E+003 Pa (27.1 mm Hg) Log Koa (Koawin est ): 2.190 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.3E-010 Octanol/air (Koa) model: 3.8E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3E-008 Mackay model : 6.64E-008 Octanol/air (Koa) model: 3.04E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.5438 E-12 cm3/molecule-sec Half-Life = 1.252 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.023 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.82E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 325.8 Log Koc: 2.513 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 = 2.418 (BCF = 262) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 1.77 atm-m3/mole (Henry experimental database) 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: 99.87 percent Total biodegradation: 0.07 percent Total sludge adsorption: 18.60 percent Total to Air: 81.21 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 27.1 36.7 1000 Water 59 360 1000 Soil 5.49 720 1000 Sediment 8.38 3.24e+003 0 Persistence Time: 104 hr
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