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Octyl 2-methylbutanoate
CCCCCCCCOC(=O)C(C)CC
InChI=1S/C13H26O2/c1-4-6-7-8-9-10-11-15-13(14)12(3)5-2/h12H,4-11H2,1-3H3
BCOJVEMHTBSAOE-UHFFFAOYSA-N
CSID:453986, http://www.chemspider.com/Chemical-Structure.453986.html (accessed 14:55, Apr 24, 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) = 5.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 254.66 (Adapted Stein & Brown method) Melting Pt (deg C): 12.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0212 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.309 log Kow used: 5.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3313 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.98E-003 atm-m3/mole Group Method: 5.48E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.568E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.21 (KowWin est) Log Kaw used: -0.914 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.124 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9281 Biowin2 (Non-Linear Model) : 0.9972 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1640 (weeks ) Biowin4 (Primary Survey Model) : 4.0365 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7641 Biowin6 (MITI Non-Linear Model): 0.8983 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4936 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): 2.79 Pa (0.0209 mm Hg) Log Koa (Koawin est ): 6.124 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08E-006 Octanol/air (Koa) model: 3.27E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.89E-005 Mackay model : 8.61E-005 Octanol/air (Koa) model: 2.61E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.4426 E-12 cm3/molecule-sec Half-Life = 0.860 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.316 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.25E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1422 Log Koc: 3.153 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.492E-003 L/mol-sec Kb Half-Life at pH 8: 3.999 years Kb Half-Life at pH 7: 39.994 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.312 (BCF = 205.2) log Kow used: 5.21 (estimated) Volatilization from Water: Henry LC: 0.00548 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.65 hours Half-Life from Model Lake : 140.8 hours (5.865 days) Removal In Wastewater Treatment: Total removal: 88.81 percent Total biodegradation: 0.53 percent Total sludge adsorption: 72.45 percent Total to Air: 15.83 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.06 20.6 1000 Water 11.6 360 1000 Soil 65.6 720 1000 Sediment 20.7 3.24e+003 0 Persistence Time: 521 hr
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