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- 1 of 1 defined stereocentres
Dimethyl (2S)-2-methoxysuccinate
CO[C@@H](CC(=O)OC)C(=O)OC
InChI=1S/C7H12O5/c1-10-5(7(9)12-3)4-6(8)11-2/h5H,4H2,1-3H3/t5-/m0/s1
CZGCYHISZCRQFR-YFKPBYRVSA-N
CSID:557503, http://www.chemspider.com/Chemical-Structure.557503.html (accessed 06:07, Jun 13, 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) = -0.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 175.26 (Adapted Stein & Brown method) Melting Pt (deg C): -76.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.35e+005 log Kow used: -0.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.7964e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.59E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.078E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.43 (KowWin est) Log Kaw used: -5.727 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.297 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6647 Biowin2 (Non-Linear Model) : 0.9947 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0816 (weeks ) Biowin4 (Primary Survey Model) : 4.0417 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8770 Biowin6 (MITI Non-Linear Model): 0.9317 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5440 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): 147 Pa (1.1 mm Hg) Log Koa (Koawin est ): 5.297 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.05E-008 Octanol/air (Koa) model: 4.86E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.39E-007 Mackay model : 1.64E-006 Octanol/air (Koa) model: 3.89E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.1332 E-12 cm3/molecule-sec Half-Life = 1.744 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.927 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.19E-006 (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 : 2.093E-001 L/mol-sec Kb Half-Life at pH 8: 38.336 days Kb Half-Life at pH 7: 1.050 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.43 (estimated) Volatilization from Water: Henry LC: 4.59E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.693E+004 hours (705.5 days) Half-Life from Model Lake : 1.848E+005 hours (7701 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.855 41.9 1000 Water 40.7 360 1000 Soil 58.4 720 1000 Sediment 0.0747 3.24e+003 0 Persistence Time: 505 hr
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