- 1 of 1 defined stereocentres
Propyl (2S)-2-[(2-methyl-2-butanyl)oxy]propanoate
CCCOC(=O)[C@H](C)OC(C)(C)CC
InChI=1S/C11H22O3/c1-6-8-13-10(12)9(3)14-11(4,5)7-2/h9H,6-8H2,1-5H3/t9-/m0/s1
KPUAQAYQMYWKBV-VIFPVBQESA-N
CSID:17223414, http://www.chemspider.com/Chemical-Structure.17223414.html (accessed 04:36, 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) = 2.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 219.10 (Adapted Stein & Brown method) Melting Pt (deg C): 3.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.137 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 153.5 log Kow used: 2.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1208.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.376E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.86 (KowWin est) Log Kaw used: -2.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.223 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2941 Biowin2 (Non-Linear Model) : 0.2815 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6715 (weeks-months) Biowin4 (Primary Survey Model) : 3.6217 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6228 Biowin6 (MITI Non-Linear Model): 0.6703 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0693 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 17.1 Pa (0.128 mm Hg) Log Koa (Koawin est ): 5.223 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.76E-007 Octanol/air (Koa) model: 4.1E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.35E-006 Mackay model : 1.41E-005 Octanol/air (Koa) model: 3.28E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.3783 E-12 cm3/molecule-sec Half-Life = 0.940 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.280 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.02E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 29.31 Log Koc: 1.467 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.972E-001 L/mol-sec Kb Half-Life at pH 8: 16.135 days Kb Half-Life at pH 7: 161.355 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.503 (BCF = 31.82) log Kow used: 2.86 (estimated) Volatilization from Water: Henry LC: 0.000106 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.307 hours Half-Life from Model Lake : 220.8 hours (9.2 days) Removal In Wastewater Treatment: Total removal: 9.50 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.41 percent Total to Air: 4.99 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.4 22.6 1000 Water 16.8 900 1000 Soil 81.5 1.8e+003 1000 Sediment 0.283 8.1e+003 0 Persistence Time: 847 hr
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