3-Methylundecane
CCCCCCCCC(C)CC
InChI=1S/C12H26/c1-4-6-7-8-9-10-11-12(3)5-2/h12H,4-11H2,1-3H3
HTZWVZNRDDOFEI-UHFFFAOYSA-N
CSID:13245, http://www.chemspider.com/Chemical-Structure.13245.html (accessed 17:02, 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) = 6.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 193.70 (Adapted Stein & Brown method) Melting Pt (deg C): -31.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.697 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.09742 log Kow used: 6.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.015515 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.35E+000 atm-m3/mole Group Method: 1.62E+001 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.604E+000 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.16 (KowWin est) Log Kaw used: 2.582 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.578 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7749 Biowin2 (Non-Linear Model) : 0.9194 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1211 (weeks ) Biowin4 (Primary Survey Model) : 3.8710 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5513 Biowin6 (MITI Non-Linear Model): 0.7316 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3217 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.0213 BioHC Half-Life (days) : 10.5030 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 85.2 Pa (0.639 mm Hg) Log Koa (Koawin est ): 3.578 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.52E-008 Octanol/air (Koa) model: 9.29E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.27E-006 Mackay model : 2.82E-006 Octanol/air (Koa) model: 7.43E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.2128 E-12 cm3/molecule-sec Half-Life = 0.753 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.031 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.04E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5149 Log Koc: 3.712 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 = 2.544 (BCF = 350) log Kow used: 6.16 (estimated) Volatilization from Water: Henry LC: 9.35 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.332 hours Half-Life from Model Lake : 124 hours (5.165 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.94 percent Total biodegradation: 0.18 percent Total sludge adsorption: 59.15 percent Total to Air: 40.61 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.11 18.1 1000 Water 8.39 360 1000 Soil 14.6 720 1000 Sediment 74.9 3.24e+003 0 Persistence Time: 632 hr
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