CAS Number: 61789-36-4
SMILES : O=C(O[Ca]OC(=O)(CC2CCCC2))CC1CCCC1
CHEM   : Naphthenic acids, calcium salts
MOL FOR: C14 H22 O4 Ca1 
MOL WT : 294.41
------------------------------ EPI SUMMARY (v4.11) --------------------------
 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) =  3.16
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  413.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-007  (Modified Grain method)
    VP (Pa, 25 deg C) :  3.54E-005  (Modified Grain method)
    Subcooled liquid VP: 3.79E-006 mm Hg (25 deg C, Mod-Grain method)
                       : 0.000506 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  26.39
       log Kow used: 3.16 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  123.57 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       SHOULD NOT BE PROFILED 
 
 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:  3.905E-009 atm-m3/mole  (3.956E-004 Pa-m3/mole)
      VP:   2.66E-007 mm Hg (source: MPBPVP)
      WS:   26.4 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)         :   0.6074
   Biowin2 (Non-Linear Model)     :   0.2365
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5486  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4230  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1178
   Biowin6 (MITI Non-Linear Model):   0.0299
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0069
 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):  0.000505 Pa (3.79E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00594 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.177 
       Mackay model           :  0.322 
       Octanol/air (Koa) model:  not available
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5680 E-12 cm3/molecule-sec
      Half-Life =     0.851 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.213 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.249 (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    :  160.6  L/kg (MCI method)
      Log Koc:  2.206       (MCI method)
      Koc    :  163.8  L/kg (Kow method)
      Log Koc:  2.214       (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 = 1.753 (BCF = 56.64 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.4767 days (HL = 0.3337 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.860 (BCF = 72.52)
   Log BAF Arnot-Gobas method (upper trophic) = 1.860 (BAF = 72.52)
       log Kow used: 3.16 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.9E-009 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.573E+005  hours   (1.072E+004 days)
    Half-Life from Model Lake : 2.807E+006  hours   (1.17E+005 days)
 
 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       0.0372          20.4         1000       
   Water     15.5            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  0.151           8.1e+003     0          
     Persistence Time: 1.62e+003 hr