Dimethyl glutarate
COC(=O)CCCC(=O)OC
InChI=1S/C7H12O4/c1-10-6(8)4-3-5-7(9)11-2/h3-5H2,1-2H3
XTDYIOOONNVFMA-UHFFFAOYSA-N
CSID:13605, http://www.chemspider.com/Chemical-Structure.13605.html (accessed 02:18, 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) = 0.90 Log Kow (Exper. database match) = 0.62 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 166.02 (Adapted Stein & Brown method) Melting Pt (deg C): -83.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.178 (Mean VP of Antoine & Grain methods) MP (exp database): -42.5 deg C BP (exp database): 214 deg C VP (exp database): 1.80E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.019e+004 log Kow used: 0.62 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22475 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: 9.09E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.858E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.62 (exp database) Log Kaw used: -4.522 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.142 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) : 1.0722 Biowin6 (MITI Non-Linear Model): 0.9840 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0986 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): 24 Pa (0.18 mm Hg) Log Koa (Koawin est ): 5.142 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.25E-007 Octanol/air (Koa) model: 3.4E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.51E-006 Mackay model : 1E-005 Octanol/air (Koa) model: 2.72E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.5605 E-12 cm3/molecule-sec Half-Life = 4.177 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 50.127 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.26E-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 : 1.327E-001 L/mol-sec Kb Half-Life at pH 8: 60.458 days Kb Half-Life at pH 7: 1.655 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.62 (expkow database) Volatilization from Water: Henry LC: 9.09E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8153 hours (339.7 days) Half-Life from Model Lake : 8.905E+004 hours (3710 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 1.52 77.8 1000 Water 39.3 360 1000 Soil 59.1 720 1000 Sediment 0.0747 3.24e+003 0 Persistence Time: 499 hr
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