Ethyl methyl oxalate C5H8O4 structure

Molecular Formula	C₅H₈O₄
Average mass	132.115 Da
Density	1.1±0.1 g/cm³
Boiling Point	173.7±0.0 °C at 760 mmHg
Flash Point	46.6±18.8 °C
Molar Refractivity	28.8±0.3 cm³
Polarizability	11.4±0.5 10^-24cm³
Surface Tension	31.9±3.0 dyne/cm
Molar Volume	118.0±3.0 cm³

Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density:	1.1±0.1 g/cm³
Boiling Point:	173.7±0.0 °C at 760 mmHg
Vapour Pressure:	1.3±0.3 mmHg at 25°C
Enthalpy of Vaporization:	41.0±3.0 kJ/mol
Flash Point:	46.6±18.8 °C
Index of Refraction:	1.402
Molar Refractivity:	28.8±0.3 cm³
#H bond acceptors:	4
#H bond donors:	0
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	0.19
ACD/LogD (pH 5.5):	0.38
ACD/BCF (pH 5.5):	1.15
ACD/KOC (pH 5.5):	38.38
ACD/LogD (pH 7.4):	0.38
ACD/BCF (pH 7.4):	1.15
ACD/KOC (pH 7.4):	38.38
Polar Surface Area:	53 Å²
Polarizability:	11.4±0.5 10^-24cm³
Surface Tension:	31.9±3.0 dyne/cm
Molar Volume:	118.0±3.0 cm³

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = -0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 121.41 (Adapted Stein & Brown method)
 Melting Pt (deg C): -107.58 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 14.7 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.069e+005
 log Kow used: -0.09 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.1984e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.28E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.391E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.09 (KowWin est)
 Log Kaw used: -3.873 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.783
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0330
 Biowin2 (Non-Linear Model) : 0.9999
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1876 (weeks )
 Biowin4 (Primary Survey Model) : 4.1150 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.0568
 Biowin6 (MITI Non-Linear Model): 0.9832
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0466
 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): 1.83E+003 Pa (13.7 mm Hg)
 Log Koa (Koawin est ): 3.783
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.64E-009 
 Octanol/air (Koa) model: 1.49E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.93E-008 
 Mackay model : 1.31E-007 
 Octanol/air (Koa) model: 1.19E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.8793 E-12 cm3/molecule-sec
 Half-Life = 5.692 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 68.298 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.54E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.929
 Log Koc: 0.467 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -0.09 (estimated)

 Volatilization from Water:
 Henry LC: 3.28E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 206.3 hours (8.598 days)
 Half-Life from Model Lake : 2347 hours (97.81 days)

 Removal In Wastewater Treatment:
 Total removal: 2.03 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 percent
 Total to Air: 0.19 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 6.24 137 1000 
 Water 45.2 360 1000 
 Soil 48.4 720 1000 
 Sediment 0.0834 3.24e+003 0 
 Persistence Time: 366 hr

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