2-Ethyl-1-butanol
CCC(CC)CO
InChI=1S/C6H14O/c1-3-6(4-2)5-7/h6-7H,3-5H2,1-2H3
TZYRSLHNPKPEFV-UHFFFAOYSA-N
CSID:7080, http://www.chemspider.com/Chemical-Structure.7080.html (accessed 06:45, 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) = 1.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 145.86 (Adapted Stein & Brown method) Melting Pt (deg C): -49.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6 (Mean VP of Antoine & Grain methods) MP (exp database): <-15 deg C BP (exp database): 147 deg C VP (exp database): 1.53E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.195e+004 log Kow used: 1.75 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 4000 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11959 mg/L Wat Sol (Exper. database match) = 4000.00 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 : 1.76E-005 atm-m3/mole Group Method: 2.34E-005 atm-m3/mole Exper Database: 5.14E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.800E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.75 (KowWin est) Log Kaw used: -2.677 (exp database) Log Koa (KOAWIN v1.10 estimate): 4.427 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8576 Biowin2 (Non-Linear Model) : 0.9356 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1333 (weeks ) Biowin4 (Primary Survey Model) : 3.8298 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6677 Biowin6 (MITI Non-Linear Model): 0.8591 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7218 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 204 Pa (1.53 mm Hg) Log Koa (Koawin est ): 4.427 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.47E-008 Octanol/air (Koa) model: 6.56E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.31E-007 Mackay model : 1.18E-006 Octanol/air (Koa) model: 5.25E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.4032 E-12 cm3/molecule-sec Half-Life = 1.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.338 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.54E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.645 Log Koc: 0.883 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 = 0.647 (BCF = 4.439) log Kow used: 1.75 (estimated) Volatilization from Water: Henry LC: 5.14E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 12.55 hours Half-Life from Model Lake : 221.6 hours (9.234 days) Removal In Wastewater Treatment: Total removal: 4.70 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 percent Total to Air: 2.68 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.38 24.7 1000 Water 34.5 360 1000 Soil 62 720 1000 Sediment 0.0965 3.24e+003 0 Persistence Time: 346 hr
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