(2E)-1,4-Dioxo-2-butene-2,3-diyl C4H2O2 structure

C4H2O2 structure
Molecular Formula C4H2O2
Average mass 82.058 Da
Density
Boiling Point
Flash Point
Molar Refractivity
Polarizability
Surface Tension
Molar Volume

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

No predicted properties have been calculated for this compound.

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

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 151.08 (Adapted Stein & Brown method)
 Melting Pt (deg C): -42.42 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.81 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 9.841e+004
 log Kow used: 0.14 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.07E-008 atm-m3/mole
 Group Method: 2.34E-009 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.283E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.14 (KowWin est)
 Log Kaw used: -6.072 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.212
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.2768
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0580 (weeks )
 Biowin4 (Primary Survey Model) : 4.1197 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.2972
 Biowin6 (MITI Non-Linear Model): 0.9965
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9342
 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): 465 Pa (3.49 mm Hg)
 Log Koa (Koawin est ): 6.212
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.45E-009 
 Octanol/air (Koa) model: 4E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.33E-007 
 Mackay model : 5.16E-007 
 Octanol/air (Koa) model: 3.2E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 40.2758 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 41.1544 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 3.187 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 3.119 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.042000 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 0.084000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 27.286 Days (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 13.643 Days (at 7E11 mol/cm3) [Trans-isomer]
 Fraction sorbed to airborne particulates (phi): 3.74E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1
 Log Koc: 0.000 

 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: 0.14 (estimated)

 Volatilization from Water:
 Henry LC: 2.34E-009 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.294E+005 hours (9559 days)
 Half-Life from Model Lake : 2.503E+006 hours (1.043E+005 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 0.0504 4.89 1000 
 Water 38.9 360 1000 
 Soil 60.9 720 1000 
 Sediment 0.0722 3.24e+003 0 
 Persistence Time: 555 hr




 

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