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CAS Number: 17013-01-3

SMILES : O([Na])C(=O)C=CC(=O)O([Na])

CHEM : 2-Butenedioic acid (E)-, disodium salt

MOL FOR: C4 H2 O4 Na2

MOL WT : 160.04

------------------------------ EPI SUMMARY (v4.10) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = -5.21

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 429.61 (Adapted Stein & Brown method)

Melting Pt (deg C): 156.12 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.16E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 9.55E-006 (Modified Grain method)

Subcooled liquid VP: 1.57E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000209 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 1e+006

log Kow used: -5.21 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7.5116e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.36E-012 atm-m3/mole (1.38E-007 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.508E-014 atm-m3/mole (1.528E-009 Pa-m3/mole)

VP: 7.16E-008 mm Hg (source: MPBPVP)

WS: 1E+006 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: -5.21 (KowWin est)

Log Kaw used: -10.255 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.045

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8377

Biowin2 (Non-Linear Model) : 0.9338

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.6719 (days-weeks )

Biowin4 (Primary Survey Model) : 4.4514 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7415

Biowin6 (MITI Non-Linear Model): 0.8177

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0626

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): 0.000209 Pa (1.57E-006 mm Hg)

Log Koa (Koawin est ): 5.045

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.0143

Octanol/air (Koa) model: 2.72E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.341

Mackay model : 0.534

Octanol/air (Koa) model: 2.18E-006

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 6.9090 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 7.8400 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.548 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.364 Days (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.438 (Junge-Pankow, Mackay avg)

2.18E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 7.33 L/kg (MCI method)

Log Koc: 0.865 (MCI method)

Koc : 0.001879 L/kg (Kow method)

Log Koc: -2.726 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.6084 days (HL = 0.02464 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.019 (BCF = 1.044)

Log BAF Arnot-Gobas method (upper trophic) = 0.019 (BAF = 1.044)

log Kow used: 0.46 (expkow database)

Volatilization from Water:

Henry LC: 1.36E-012 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.446E+008 hours (2.269E+007 days)

Half-Life from Model Lake : 5.941E+009 hours (2.476E+008 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 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 7.41e-005 33.2 1000

Water 29.3 208 1000

Soil 70.7 416 1000

Sediment 0.0587 1.87e+003 0

Persistence Time: 409 hr

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