CAS Number: 39236-46-9
SMILES : O=C(NCNC(=O)NC(NC(=O)N1CO)C1(=O))NC(NC(=O)N2CO)C2(=O)
CHEM   : Urea, N,N  -methylenebis[N -[3-(hydroxymethyl)-2,5-dioxo-4-imidazolid
         inyl]-
MOL FOR: C11 H16 N8 O8 
MOL WT : 388.30
------------------------------ EPI SUMMARY (v4.00) --------------------------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Water Solubility (mg/L):   ------
 Physical Property Inputs:
    Vapor Pressure (mm Hg) :   ------
    Melting Point (deg C)  :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -8.28
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  869.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.49E-027  (Modified Grain method)
    VP (Pa, 25 deg C) :  7.32E-025  (Modified Grain method)
    Subcooled liquid VP: 2.82E-023 mm Hg (25 deg C, Mod-Grain method)
                       : 3.75E-021 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: -8.28 (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:
       Imides
       Substituted Ureas
       Amides 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.89E-037  atm-m3/mole  (3.94E-032 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:  2.805E-033 atm-m3/mole  (2.842E-028 Pa-m3/mole)
      VP:   5.49E-027 mm Hg (source: MPBPVP)
      WS:   1E+006 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -8.28  (KowWin est)
  Log Kaw used:  -34.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.519
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8801
   Biowin2 (Non-Linear Model)     :   0.4330
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6610  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5464  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0524
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2585
 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):  3.76E-021 Pa (2.82E-023 mm Hg)
  Log Koa (Koawin est  ): 26.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.98E+014 
       Octanol/air (Koa) model:  8.11E+013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.0933 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.563 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      1 (Junge-Pankow, Mackay avg)
      1 (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    :  2.089E-005  L/kg (Kow method)
      Log Koc:  -4.680      (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) = -10.1220 days (HL = 7.55e-011 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: -8.28 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.89E-037 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.966E+033  hours   (1.236E+032 days)
    Half-Life from Model Lake : 3.235E+034  hours   (1.348E+033 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       4.63e-013       3.13         1000       
   Water     35              900          1000       
   Soil      64.9            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.15e+003 hr