CAS Number: 1314-23-4
SMILES : O=[Zr]=O
CHEM   : Zirconium oxide
MOL FOR: O2 Zr1 
MOL WT : 123.22
------------------------------ 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):
    *** WARNING: Inorganic Compound (Outside Estimation Domain)
    Log Kow (KOWWIN v1.68 estimate) =  1.43
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
   *** WARNING: Inorganic Compound (Outside Estimate Domain) ***
   *** WARNING: Estimations NOT VALID ***
    Boiling Pt (deg C):  564.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E+003  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  3.27E+005  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -72 deg C
    BP  (exp database):  -10 deg C
    VP  (exp database):  3.00E+03 mm Hg (4.00E+005 Pa) at 25 deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    *** WARNING: Inorganic Compound (Outside Estimation Domain)**
    Water Solubility at 25 deg C (mg/L):  5878
       log Kow used: 1.43 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.07e+005 mg/L (21 deg C)
        Exper. Ref:  VENABLE,CS & FUWA,T (1922)
 
 Water Sol Estimate from Fragments:
    *** WARNING: Inorganic Compound (Outside Estimation Domain)***
    *** WARNING: Wat Sol Estimation NOT Valid ***
    Wat Sol (v1.01 est) =  2.1873e+005 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   *** WARNING: Inorganic Compound (Outside Estimation Domain) **
   *** WARNING: Estimation NOT VALID **
   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:  2.096E-002 atm-m3/mole  (2.124E+003 Pa-m3/mole)
      VP:   2.45E+003 mm Hg (source: MPBPVP)
      WS:   5.88E+003 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):
    *** WARNING: Inorganic Compound (Outside Estimation Domain)**
    *** WARNING: Estimation NOT VALID ***
   Biowin1 (Linear Model)         :   0.6889
   Biowin2 (Non-Linear Model)     :   0.7788
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9269  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6700  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3456
   Biowin6 (MITI Non-Linear Model):   0.2628
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  4E+005 Pa (3E+003 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5E-012 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.71E-010 
       Mackay model           :  6E-010 
       Octanol/air (Koa) model:  not available
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
    *** WARNING: Inorganic Compound (Outside Estimation Domain)***
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      4.35E-010 (Junge-Pankow, Mackay avg)
      not available (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
   *** WARNING: Inorganic Coumpound (Outside Estimation Domain) **
   *** WARNING: Estimation NOT VALID **
      Koc    :  21.73  L/kg (MCI method)
      Log Koc:  1.337       (MCI method)
      Koc    :  17.41  L/kg (Kow method)
      Log Koc:  1.241       (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 = 0.610 (BCF = 4.072 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.4139 days (HL = 0.03856 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.393 (BCF = 2.469)
   Log BAF Arnot-Gobas method (upper trophic) = 0.393 (BAF = 2.469)
       log Kow used: 1.43 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.021 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      1.164  hours
    Half-Life from Model Lake :      105.8  hours   (4.407 days)
 
 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.32  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.37  percent
    Total to Air:               95.94  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       56.3            1e+005       1000       
   Water     42.4            360          1000       
   Soil      1.14            720          1000       
   Sediment  0.116           3.24e+003    0          
     Persistence Time: 145 hr