3-Methylbutyl 3-methylbutanoate
CC(C)CCOC(=O)CC(C)C
InChI=1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3
XINCECQTMHSORG-UHFFFAOYSA-N
CSID:12093, http://www.chemspider.com/Chemical-Structure.12093.html (accessed 03:05, Nov 29, 2023)
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) = 3.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 186.63 (Adapted Stein & Brown method) Melting Pt (deg C): -31.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.581 (Mean VP of Antoine & Grain methods) BP (exp database): 190.4 deg C VP (exp database): 8.86E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 44.59 log Kow used: 3.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 128.23 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-003 atm-m3/mole Group Method: 1.81E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.953E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.66 (KowWin est) Log Kaw used: -1.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.945 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8397 Biowin2 (Non-Linear Model) : 0.9905 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9587 (weeks ) Biowin4 (Primary Survey Model) : 3.8282 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5919 Biowin6 (MITI Non-Linear Model): 0.7623 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4359 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): 118 Pa (0.886 mm Hg) Log Koa (Koawin est ): 4.945 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.54E-008 Octanol/air (Koa) model: 2.16E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.17E-007 Mackay model : 2.03E-006 Octanol/air (Koa) model: 1.73E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.0488 E-12 cm3/molecule-sec Half-Life = 1.182 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.184 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.47E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 177.6 Log Koc: 2.250 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 = 2.121 (BCF = 132.2) log Kow used: 3.66 (estimated) Volatilization from Water: Henry LC: 0.00181 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.764 hours Half-Life from Model Lake : 129.3 hours (5.387 days) Removal In Wastewater Treatment: Total removal: 50.08 percent Total biodegradation: 0.15 percent Total sludge adsorption: 13.92 percent Total to Air: 36.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.01 28.4 1000 Water 17.2 360 1000 Soil 77.7 720 1000 Sediment 1.06 3.24e+003 0 Persistence Time: 379 hr
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