CAS Number: 60388-02-5
SMILES : N1C(=O)NC(=O)C=C1C(=O)O
CHEM   : zinc 2,4-dioxo-1H-pyrimidine-6-carboxylate
MOL FOR: C5 H4 N2 O4 
MOL WT : 156.10
------------------------------ EPI SUMMARY (v4.00) --------------------------
 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 v1.67 estimate) =  -0.11
    Log Kow (Exper. database match) =  -0.83
       Exper. Ref:  SANGSTER (1994)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  448.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-010  (Modified Grain method)
    VP (Pa, 25 deg C) :  2.22E-008  (Modified Grain method)
    MP  (exp database):  334.0 deg C
    Subcooled liquid VP: 5.31E-007 mm Hg (25 deg C, Mod-Grain method)
                       : 7.09E-005 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.786e+004
       log Kow used: -0.83 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1820 mg/L (18 deg C)
        Exper. Ref:  YALKOWSKY,SH & HE,Y (2003)
     Water Sol (Exper. database match) =  1700 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75289 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Amides -acid
       Imide Acids -acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   8.10E-015  atm-m3/mole  (8.20E-010 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:  1.909E-015 atm-m3/mole  (1.934E-010 Pa-m3/mole)
      VP:   1.66E-010 mm Hg (source: MPBPVP)
      WS:   1.79E+004 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.83  (exp database)
  Log Kaw used:  -12.480  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.650
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7459
   Biowin2 (Non-Linear Model)     :   0.8077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2188  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0081  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4351
   Biowin6 (MITI Non-Linear Model):   0.3063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9493
 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):  7.08E-005 Pa (5.31E-007 mm Hg)
  Log Koa (Koawin est  ): 11.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0424 
       Octanol/air (Koa) model:  0.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.605 
       Mackay model           :  0.772 
       Octanol/air (Koa) model:  0.898 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9072 E-12 cm3/molecule-sec
      Half-Life =     1.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.410 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi):
      0.689 (Junge-Pankow, Mackay avg)
      0.898 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  10  L/kg (MCI method)
      Log Koc:  1.000       (MCI method)
      Koc    :  0.5076  L/kg (Kow method)
      Log Koc:  -0.295      (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) = -2.9682 days (HL = 0.001076 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8959)
   Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8959)
       log Kow used: -0.83 (expkow database)
 
 Volatilization from Water:
    Henry LC:  8.1E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.031E+010  hours   (3.763E+009 days)
    Half-Life from Model Lake : 9.852E+011  hours   (4.105E+010 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.27e-005       24.4         1000       
   Water     30.6            360          1000       
   Soil      69.4            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 640 hr