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- 1 of 1 defined stereocentres
Isobutyl (2S)-2-hydroxypropanoate
O=C(OCC(C)C)[C@@H](O)C
InChI=1S/C7H14O3/c1-5(2)4-10-7(9)6(3)8/h5-6,8H,4H2,1-3H3/t6-/m0/s1
WBPAQKQBUKYCJS-LURJTMIESA-N
CSID:9106806, http://www.chemspider.com/Chemical-Structure.9106806.html (accessed 15:21, May 21, 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) = 0.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 195.20 (Adapted Stein & Brown method) Melting Pt (deg C): -15.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0984 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6.122e+004 log Kow used: 0.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0796e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.49E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.092E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.73 (KowWin est) Log Kaw used: -2.460 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.190 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0109 Biowin2 (Non-Linear Model) : 0.9978 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1763 (weeks ) Biowin4 (Primary Survey Model) : 3.9952 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7314 Biowin6 (MITI Non-Linear Model): 0.8853 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5963 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): 11.7 Pa (0.0881 mm Hg) Log Koa (Koawin est ): 3.190 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.55E-007 Octanol/air (Koa) model: 3.8E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.22E-006 Mackay model : 2.04E-005 Octanol/air (Koa) model: 3.04E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.9711 E-12 cm3/molecule-sec Half-Life = 1.534 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.412 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.48E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.091E-001 L/mol-sec Kb Half-Life at pH 8: 13.170 days Kb Half-Life at pH 7: 131.699 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.73 (estimated) Volatilization from Water: Henry LC: 8.49E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.572 hours Half-Life from Model Lake : 205.8 hours (8.575 days) Removal In Wastewater Treatment: Total removal: 6.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.71 percent Total to Air: 4.23 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.22 36.8 1000 Water 46.2 360 1000 Soil 46.5 720 1000 Sediment 0.0888 3.24e+003 0 Persistence Time: 258 hr
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