Butyl octanoate
CCCCCCCC(=O)OCCCC
InChI=1S/C12H24O2/c1-3-5-7-8-9-10-12(13)14-11-6-4-2/h3-11H2,1-2H3
PSXNDMJWRZYVTM-UHFFFAOYSA-N
CSID:11033, http://www.chemspider.com/Chemical-Structure.11033.html (accessed 04:45, Apr 20, 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) = 4.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 247.73 (Adapted Stein & Brown method) Melting Pt (deg C): 12.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0348 (Mean VP of Antoine & Grain methods) MP (exp database): -50 deg C BP (exp database): 245.4 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.517 log Kow used: 4.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.477 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: 2.50E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.608E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.79 (KowWin est) Log Kaw used: -1.036 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.826 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) : 0.9055 Biowin6 (MITI Non-Linear Model): 0.9566 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4472 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): 4.49 Pa (0.0337 mm Hg) Log Koa (Koawin est ): 5.826 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.68E-007 Octanol/air (Koa) model: 1.64E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.41E-005 Mackay model : 5.34E-005 Octanol/air (Koa) model: 1.32E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.8917 E-12 cm3/molecule-sec Half-Life = 0.899 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.793 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.88E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 860.1 Log Koc: 2.935 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.317E-002 L/mol-sec Kb Half-Life at pH 8: 150.863 days Kb Half-Life at pH 7: 4.130 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.991 (BCF = 97.86) log Kow used: 4.79 (estimated) Volatilization from Water: Henry LC: 0.0025 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.776 hours Half-Life from Model Lake : 138 hours (5.752 days) Removal In Wastewater Treatment: Total removal: 79.04 percent Total biodegradation: 0.47 percent Total sludge adsorption: 61.13 percent Total to Air: 17.44 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.76 21.6 1000 Water 17.7 208 1000 Soil 70.5 416 1000 Sediment 8.01 1.87e+003 0 Persistence Time: 281 hr
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