## (2E)-1,4-Dioxo-2-butene-2,3-diyl C_{4}H_{2}O_{2} structure

_{4}H

_{2}O

_{2}structure

Molecular Formula | C_{4}H_{2}O_{2} |

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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