CAS Num: 007492-55-9
SMILES : [Ca](OC(=O)C=CC=CC)OC(=O)C=CC=CC
CHEM   : 2,4-Hexadienoic acid, calcium salt, (E,E)-
MOL FOR: C12 H14 O4 Ca1 
MOL WT : 262.32
------------------------------ EPI SUMMARY (v4.00) --------------------------
 Physical Property Inputs:
    Water Solubility (mg/L):   ------
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  396.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-006  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.000283  (Modified Grain method)
    Subcooled liquid VP: 9.91E-006 mm Hg (25 deg C, Mod-Grain method)
                       : 0.00132 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  725.6
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1820.5 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   Incomplete
   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:  1.008E-009 atm-m3/mole  (1.022E-004 Pa-m3/mole)
      VP:   2.12E-006 mm Hg (source: MPBPVP)
      WS:   726 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8395
   Biowin2 (Non-Linear Model)     :   0.9513
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2162  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0074  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0179
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5467
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00132 Pa (9.91E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00227 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0758 
       Mackay model           :  0.154 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.6720 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.288 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.530000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.612 Hrs
   Fraction sorbed to airborne particulates (phi):
      0.115 (Junge-Pankow, Mackay avg)
      not available (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  46.36  L/kg (MCI method)
      Log Koc:  1.666       (MCI method)
      Koc    :  25.2  L/kg (Kow method)
      Log Koc:  1.401       (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 v3.00):
   Log BCF from regression-based method = 0.783 (BCF = 6.067 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.3407 days (HL = 0.4564 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.760 (BCF = 5.751)
   Log BAF Arnot-Gobas method (upper trophic) = 0.760 (BAF = 5.751)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-009 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 9.403E+005  hours   (3.918E+004 days)
    Half-Life from Model Lake : 1.026E+007  hours   (4.274E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.0182          1.3          1000       
   Water     23.3            360          1000       
   Soil      76.6            720          1000       
   Sediment  0.0874          3.24e+003    0          
     Persistence Time: 658 hr