Butyl 3-methylbutanoate
CCCCOC(=O)CC(C)C
InChI=1S/C9H18O2/c1-4-5-6-11-9(10)7-8(2)3/h8H,4-7H2,1-3H3
AYWJSCLAAPJZEF-UHFFFAOYSA-N
CSID:7693, http://www.chemspider.com/Chemical-Structure.7693.html (accessed 23:24, 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) = 3.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 178.41 (Adapted Stein & Brown method) Melting Pt (deg C): -32.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 117.8 log Kow used: 3.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 242.04 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: 1.07E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.838E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.25 (KowWin est) Log Kaw used: -1.406 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.656 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9548 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2880 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1175 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7333 Biowin6 (MITI Non-Linear Model): 0.8889 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3896 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): 126 Pa (0.947 mm Hg) Log Koa (Koawin est ): 4.656 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.38E-008 Octanol/air (Koa) model: 1.11E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.58E-007 Mackay model : 1.9E-006 Octanol/air (Koa) model: 8.89E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.6442 E-12 cm3/molecule-sec Half-Life = 1.399 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.791 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.38E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 114.9 Log Koc: 2.060 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.430E-002 L/mol-sec Kb Half-Life at pH 8: 1.536 years Kb Half-Life at pH 7: 15.360 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.800 (BCF = 63.03) log Kow used: 3.25 (estimated) Volatilization from Water: Henry LC: 0.00107 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.972 hours Half-Life from Model Lake : 127 hours (5.291 days) Removal In Wastewater Treatment: Total removal: 35.80 percent Total biodegradation: 0.11 percent Total sludge adsorption: 7.06 percent Total to Air: 28.63 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.48 33.6 1000 Water 21.8 208 1000 Soil 71.3 416 1000 Sediment 0.419 1.87e+003 0 Persistence Time: 243 hr
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