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2-Methyl-2-propanyl propionate
CCC(=O)OC(C)(C)C
InChI=1S/C7H14O2/c1-5-6(8)9-7(2,3)4/h5H2,1-4H3
JAELLLITIZHOGQ-UHFFFAOYSA-N
CSID:79905, http://www.chemspider.com/Chemical-Structure.79905.html (accessed 10:53, Apr 25, 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) = 2.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 125.81 (Adapted Stein & Brown method) Melting Pt (deg C): -49.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 16.9 (Mean VP of Antoine & Grain methods) BP (exp database): 118.25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1152 log Kow used: 2.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3468 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.45E-004 atm-m3/mole Group Method: 4.77E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.513E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.23 (KowWin est) Log Kaw used: -1.652 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.882 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6758 Biowin2 (Non-Linear Model) : 0.9711 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8396 (weeks ) Biowin4 (Primary Survey Model) : 3.7354 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7872 Biowin6 (MITI Non-Linear Model): 0.8928 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3814 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): 2.11E+003 Pa (15.8 mm Hg) Log Koa (Koawin est ): 3.882 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42E-009 Octanol/air (Koa) model: 1.87E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.14E-008 Mackay model : 1.14E-007 Octanol/air (Koa) model: 1.5E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.9587 E-12 cm3/molecule-sec Half-Life = 11.157 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.27E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 26.14 Log Koc: 1.417 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.891E-002 L/mol-sec Kb Half-Life at pH 8: 206.149 days Kb Half-Life at pH 7: 5.644 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.014 (BCF = 10.34) log Kow used: 2.23 (estimated) Volatilization from Water: Henry LC: 0.000477 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.565 hours Half-Life from Model Lake : 123.7 hours (5.152 days) Removal In Wastewater Treatment: Total removal: 19.52 percent Total biodegradation: 0.08 percent Total sludge adsorption: 2.11 percent Total to Air: 17.32 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 17 268 1000 Water 27.5 360 1000 Soil 55.4 720 1000 Sediment 0.128 3.24e+003 0 Persistence Time: 288 hr
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