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Butyl 2-ethylhexanoate
CCCCC(CC)C(=O)OCCCC
InChI=1S/C12H24O2/c1-4-7-9-11(6-3)12(13)14-10-8-5-2/h11H,4-10H2,1-3H3
USPADFUBVAGYOJ-UHFFFAOYSA-N
CSID:98341, http://www.chemspider.com/Chemical-Structure.98341.html (accessed 13:02, Apr 25, 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) = 4.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 236.95 (Adapted Stein & Brown method) Melting Pt (deg C): 1.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0544 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.064 log Kow used: 4.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.5029 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.25E-003 atm-m3/mole Group Method: 3.88E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.528E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.72 (KowWin est) Log Kaw used: -1.036 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.756 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0432 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4934 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3258 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7564 Biowin6 (MITI Non-Linear Model): 0.8960 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1498 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): 6.91 Pa (0.0518 mm Hg) Log Koa (Koawin est ): 5.756 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.34E-007 Octanol/air (Koa) model: 1.4E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.57E-005 Mackay model : 3.47E-005 Octanol/air (Koa) model: 1.12E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.9354 E-12 cm3/molecule-sec Half-Life = 0.978 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.737 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.52E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 807.7 Log Koc: 2.907 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.391E-003 L/mol-sec Kb Half-Life at pH 8: 15.790 years Kb Half-Life at pH 7: 157.904 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.934 (BCF = 85.9) log Kow used: 4.72 (estimated) Volatilization from Water: Henry LC: 0.00388 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.658 hours Half-Life from Model Lake : 136.8 hours (5.698 days) Removal In Wastewater Treatment: Total removal: 80.79 percent Total biodegradation: 0.40 percent Total sludge adsorption: 55.37 percent Total to Air: 25.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.13 23.5 1000 Water 17.9 208 1000 Soil 71.1 416 1000 Sediment 6.92 1.87e+003 0 Persistence Time: 277 hr
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