Isobutyl octanoate
CCCCCCCC(=O)OCC(C)C
InChI=1S/C12H24O2/c1-4-5-6-7-8-9-12(13)14-10-11(2)3/h11H,4-10H2,1-3H3
CFQRBRGFNFRMBD-UHFFFAOYSA-N
CSID:71890, http://www.chemspider.com/Chemical-Structure.71890.html (accessed 23:53, Apr 19, 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: 3.01E-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) : 0.9348 Biowin2 (Non-Linear Model) : 0.9977 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1950 (weeks ) Biowin4 (Primary Survey Model) : 4.0567 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7564 Biowin6 (MITI Non-Linear Model): 0.8960 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4676 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 = 11.8833 E-12 cm3/molecule-sec Half-Life = 0.900 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.801 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 : 720.9 Log Koc: 2.858 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.416E-002 L/mol-sec Kb Half-Life at pH 8: 234.845 days Kb Half-Life at pH 7: 6.430 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.934 (BCF = 859) log Kow used: 4.72 (estimated) Volatilization from Water: Henry LC: 0.00301 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.72 hours Half-Life from Model Lake : 137.4 hours (5.726 days) Removal In Wastewater Treatment: Total removal: 78.85 percent Total biodegradation: 0.43 percent Total sludge adsorption: 56.88 percent Total to Air: 21.55 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.53 21.6 1000 Water 13.9 360 1000 Soil 74.9 720 1000 Sediment 8.67 3.24e+003 0 Persistence Time: 451 hr
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