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Dimethyl 2-methylsuccinate
CC(CC(=O)OC)C(=O)OC
InChI=1S/C7H12O4/c1-5(7(9)11-3)4-6(8)10-2/h5H,4H2,1-3H3
NFOQJNGQQXICBY-UHFFFAOYSA-N
CSID:14611, http://www.chemspider.com/Chemical-Structure.14611.html (accessed 19:02, May 16, 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) = 0.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 152.95 (Adapted Stein & Brown method) Melting Pt (deg C): -94.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.44 (Mean VP of Antoine & Grain methods) BP (exp database): 196 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.356e+004 log Kow used: 0.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37666 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.36E-007 atm-m3/mole Group Method: 1.41E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.838E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.82 (KowWin est) Log Kaw used: -4.522 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.342 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0197 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1256 (weeks ) Biowin4 (Primary Survey Model) : 4.0746 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9231 Biowin6 (MITI Non-Linear Model): 0.9602 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8012 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): 53.6 Pa (0.402 mm Hg) Log Koa (Koawin est ): 5.342 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.6E-008 Octanol/air (Koa) model: 5.4E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.02E-006 Mackay model : 4.48E-006 Octanol/air (Koa) model: 4.32E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.6983 E-12 cm3/molecule-sec Half-Life = 6.298 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 75.575 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.25E-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 : 6.412E-002 L/mol-sec Kb Half-Life at pH 8: 125.107 days Kb Half-Life at pH 7: 3.425 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.82 (estimated) Volatilization from Water: Henry LC: 1.41E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5256 hours (219 days) Half-Life from Model Lake : 5.745E+004 hours (2394 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.18 151 1000 Water 38.5 360 1000 Soil 59.3 720 1000 Sediment 0.0748 3.24e+003 0 Persistence Time: 496 hr
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