CAS Num: 000813-94-5
SMILES : [Ca]1OC(=O)CC(O)(C(=O)O1)CC(=O)O[Ca]OC(=O)CC(O)(C(=O)O2)CC(=O)O[Ca]2
CHEM   : 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, calcium salt (2:3)
MOL FOR: C12 H10 O14 Ca3 
MOL WT : 498.44
------------------------------ 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) =  -4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  724.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-021  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.69E-019  (Modified Grain method)
    Subcooled liquid VP: 2.49E-018 mm Hg (25 deg C, Mod-Grain method)
                       : 3.32E-016 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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:  8.329E-028 atm-m3/mole  (8.440E-023 Pa-m3/mole)
      VP:   1.27E-021 mm Hg (source: MPBPVP)
      WS:   1E+006 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)         :   0.1424
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6734  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8217  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4972
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0204
 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):  3.32E-016 Pa (2.49E-018 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.04E+009 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.6810 E-12 cm3/molecule-sec
      Half-Life =     2.285 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.420 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      1 (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    :  64.87  L/kg (MCI method)
      Log Koc:  1.812       (MCI method)
      Koc    :  0.0009866  L/kg (Kow method)
      Log Koc:  -3.006      (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -4.6419 days (HL = 2.281e-005 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
   Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
       log Kow used: -4.79 (estimated)

 Volatilization from Water:
    Henry LC:  8.33E-028 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.569E+024  hours   (6.539E+022 days)
    Half-Life from Model Lake : 1.712E+025  hours   (7.133E+023 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       2.85e-009       54.8         1000       
   Water     18.2            4.32e+003    1000       
   Soil      81.7            8.64e+003    1000       
   Sediment  0.0973          3.89e+004    0          
     Persistence Time: 3.61e+003 hr