Isobutyl 2-methylbutanoate
CCC(C)C(=O)OCC(C)C
InChI=1S/C9H18O2/c1-5-8(4)9(10)11-6-7(2)3/h7-8H,5-6H2,1-4H3
NWZQCEQAPBRMFX-UHFFFAOYSA-N
CSID:92878, http://www.chemspider.com/Chemical-Structure.92878.html (accessed 04:30, 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) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 165.67 (Adapted Stein & Brown method) Melting Pt (deg C): -43.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 136.1 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 405.63 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.60E-004 atm-m3/mole Group Method: 1.65E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.937E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.17 (KowWin est) Log Kaw used: -1.406 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.576 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8464 Biowin2 (Non-Linear Model) : 0.9922 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9897 (weeks ) Biowin4 (Primary Survey Model) : 3.8484 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5842 Biowin6 (MITI Non-Linear Model): 0.7578 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4099 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): 233 Pa (1.75 mm Hg) Log Koa (Koawin est ): 4.576 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.29E-008 Octanol/air (Koa) model: 9.25E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.64E-007 Mackay model : 1.03E-006 Octanol/air (Koa) model: 7.4E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.7820 E-12 cm3/molecule-sec Half-Life = 1.577 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.925 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.46E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 103 Log Koc: 2.013 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.920E-003 L/mol-sec Kb Half-Life at pH 8: 2.773 years Kb Half-Life at pH 7: 27.733 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.743 (BCF = 55.33) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 0.00165 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.73 hours Half-Life from Model Lake : 124.4 hours (5.181 days) Removal In Wastewater Treatment: Total removal: 43.65 percent Total biodegradation: 0.09 percent Total sludge adsorption: 5.80 percent Total to Air: 37.76 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.4 37.8 1000 Water 20.7 360 1000 Soil 72.5 720 1000 Sediment 0.477 3.24e+003 0 Persistence Time: 321 hr
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