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7-Ethyl-2-methyl-4-undecanol
CCCCC(CC)CCC(CC(C)C)O
InChI=1S/C14H30O/c1-5-7-8-13(6-2)9-10-14(15)11-12(3)4/h12-15H,5-11H2,1-4H3
JKKBSZCOVNFRCQ-UHFFFAOYSA-N
CSID:88421, http://www.chemspider.com/Chemical-Structure.88421.html (accessed 15:45, May 11, 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) = 5.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 270.81 (Adapted Stein & Brown method) Melting Pt (deg C): 17.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000835 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.252 log Kow used: 5.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5636 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-004 atm-m3/mole Group Method: 7.39E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.046E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.53 (KowWin est) Log Kaw used: -2.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.688 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9126 Biowin2 (Non-Linear Model) : 0.9491 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1837 (weeks ) Biowin4 (Primary Survey Model) : 3.9369 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4310 Biowin6 (MITI Non-Linear Model): 0.5313 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0172 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.115 Pa (0.000862 mm Hg) Log Koa (Koawin est ): 7.688 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.61E-005 Octanol/air (Koa) model: 1.2E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000942 Mackay model : 0.00208 Octanol/air (Koa) model: 0.000956 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.4409 E-12 cm3/molecule-sec Half-Life = 0.405 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.854 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00151 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 753.5 Log Koc: 2.877 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 = 2.559 (BCF = 362.5) log Kow used: 5.53 (estimated) Volatilization from Water: Henry LC: 0.00017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.537 hours Half-Life from Model Lake : 194.1 hours (8.087 days) Removal In Wastewater Treatment: Total removal: 88.76 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.55 percent Total to Air: 0.48 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.719 9.71 1000 Water 11 360 1000 Soil 51.6 720 1000 Sediment 36.8 3.24e+003 0 Persistence Time: 672 hr
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