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