4,4-Dimethyloctane
CCCCC(C)(C)CCC
InChI=1S/C10H22/c1-5-7-9-10(3,4)8-6-2/h5-9H2,1-4H3
ZMEDGZAGMLTROM-UHFFFAOYSA-N
CSID:76797, http://www.chemspider.com/Chemical-Structure.76797.html (accessed 13:37, Mar 28, 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) = 5.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 142.71 (Adapted Stein & Brown method) Melting Pt (deg C): -49.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.68 (Mean VP of Antoine & Grain methods) BP (exp database): 157.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.9675 log Kow used: 5.14 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 2.2 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22572 mg/L Wat Sol (Exper. database match) = 2.20 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 : 5.30E+000 atm-m3/mole Group Method: 8.10E+000 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.121E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.14 (KowWin est) Log Kaw used: 2.336 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.804 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6043 Biowin2 (Non-Linear Model) : 0.7519 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9710 (weeks ) Biowin4 (Primary Survey Model) : 3.7581 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6052 Biowin6 (MITI Non-Linear Model): 0.7393 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0042 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.1088 BioHC Half-Life (days) : 12.8457 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 449 Pa (3.37 mm Hg) Log Koa (Koawin est ): 2.804 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.68E-009 Octanol/air (Koa) model: 1.56E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.41E-007 Mackay model : 5.34E-007 Octanol/air (Koa) model: 1.25E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.2059 E-12 cm3/molecule-sec Half-Life = 1.484 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.812 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.88E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1204 Log Koc: 3.081 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 = 3.259 (BCF = 1815) log Kow used: 5.14 (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: 50.71 percent Total to Air: 49.10 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 13.4 35.6 1000 Water 30.1 360 1000 Soil 10.3 720 1000 Sediment 46.3 3.24e+003 0 Persistence Time: 199 hr
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