Diisopropyl oxalate
CC(C)OC(=O)C(=O)OC(C)C
InChI=1S/C8H14O4/c1-5(2)11-7(9)8(10)12-6(3)4/h5-6H,1-4H3
ITHNIFCFNUZYLQ-UHFFFAOYSA-N
CSID:62422, http://www.chemspider.com/Chemical-Structure.62422.html (accessed 23:39, 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) = 1.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 161.60 (Adapted Stein & Brown method) Melting Pt (deg C): -93.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.564 (Mean VP of Antoine & Grain methods) BP (exp database): 191 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5128 log Kow used: 1.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19936 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.67E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.521E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.24 (KowWin est) Log Kaw used: -3.504 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.744 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0130 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0946 (weeks ) Biowin4 (Primary Survey Model) : 4.0543 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7817 Biowin6 (MITI Non-Linear Model): 0.9061 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5298 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): 68.5 Pa (0.514 mm Hg) Log Koa (Koawin est ): 4.744 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.38E-008 Octanol/air (Koa) model: 1.36E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.58E-006 Mackay model : 3.5E-006 Octanol/air (Koa) model: 1.09E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.8771 E-12 cm3/molecule-sec Half-Life = 1.555 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.664 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.54E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 12.91 Log Koc: 1.111 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.255 (BCF = 1.798) log Kow used: 1.24 (estimated) Volatilization from Water: Henry LC: 7.67E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 102.1 hours (4.254 days) Half-Life from Model Lake : 1224 hours (51.02 days) Removal In Wastewater Treatment: Total removal: 2.34 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 percent Total to Air: 0.43 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.53 37.3 1000 Water 40.8 360 1000 Soil 55.5 720 1000 Sediment 0.087 3.24e+003 0 Persistence Time: 365 hr
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