2,6-Dimethylundecane
CCCCCC(C)CCCC(C)C
InChI=1S/C13H28/c1-5-6-7-10-13(4)11-8-9-12(2)3/h12-13H,5-11H2,1-4H3
MFUPKUZLTKVMFM-UHFFFAOYSA-N
CSID:26471, http://www.chemspider.com/Chemical-Structure.26471.html (accessed 03:12, Apr 20, 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) = 6.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 201.65 (Adapted Stein & Brown method) Melting Pt (deg C): -31.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.478 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.03667 log Kow used: 6.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0081725 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E+001 atm-m3/mole Group Method: 2.74E+001 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.162E+000 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.58 (KowWin est) Log Kaw used: 2.705 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.875 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7682 Biowin2 (Non-Linear Model) : 0.9033 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0901 (weeks ) Biowin4 (Primary Survey Model) : 3.8508 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4099 Biowin6 (MITI Non-Linear Model): 0.5219 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0503 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.1490 BioHC Half-Life (days) : 14.0933 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 58.7 Pa (0.44 mm Hg) Log Koa (Koawin est ): 3.875 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.11E-008 Octanol/air (Koa) model: 1.84E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.85E-006 Mackay model : 4.09E-006 Octanol/air (Koa) model: 1.47E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.6175 E-12 cm3/molecule-sec Half-Life = 0.685 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.218 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.97E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7961 Log Koc: 3.901 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 = 2.866 (BCF = 733.8) log Kow used: 6.58 (estimated) Volatilization from Water: Henry LC: 12.4 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.386 hours Half-Life from Model Lake : 129 hours (5.374 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.89 percent Total biodegradation: 0.18 percent Total sludge adsorption: 60.05 percent Total to Air: 39.66 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.26 16.4 1000 Water 5.83 360 1000 Soil 16.9 720 1000 Sediment 76 3.24e+003 0 Persistence Time: 856 hr
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