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2-Methyl-2-propanyl heptanoate
CCCCCCC(=O)OC(C)(C)C
InChI=1S/C11H22O2/c1-5-6-7-8-9-10(12)13-11(2,3)4/h5-9H2,1-4H3
WLUUTGIJNRNHRF-UHFFFAOYSA-N
CSID:474594, http://www.chemspider.com/Chemical-Structure.474594.html (accessed 09:52, Apr 26, 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) = 4.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 210.72 (Adapted Stein & Brown method) Melting Pt (deg C): -2.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.21 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 13.52 log Kow used: 4.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.289 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-003 atm-m3/mole Group Method: 1.90E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.808E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.19 (KowWin est) Log Kaw used: -1.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.351 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7575 Biowin2 (Non-Linear Model) : 0.9897 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0139 (weeks ) Biowin4 (Primary Survey Model) : 3.9235 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8180 Biowin6 (MITI Non-Linear Model): 0.9018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1676 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): 25.9 Pa (0.194 mm Hg) Log Koa (Koawin est ): 5.351 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.16E-007 Octanol/air (Koa) model: 5.51E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.19E-006 Mackay model : 9.28E-006 Octanol/air (Koa) model: 4.41E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.4132 E-12 cm3/molecule-sec Half-Life = 1.668 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.014 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.73E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 302.5 Log Koc: 2.481 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.391E-002 L/mol-sec Kb Half-Life at pH 8: 335.569 days Kb Half-Life at pH 7: 9.187 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.527 (BCF = 336.4) log Kow used: 4.19 (estimated) Volatilization from Water: Henry LC: 0.0019 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.813 hours Half-Life from Model Lake : 134.2 hours (5.593 days) Removal In Wastewater Treatment: Total removal: 61.44 percent Total biodegradation: 0.28 percent Total sludge adsorption: 33.06 percent Total to Air: 28.10 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.24 40 1000 Water 15.3 360 1000 Soil 77.5 720 1000 Sediment 2.95 3.24e+003 0 Persistence Time: 424 hr
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