CAS Number: 4128-73-8
SMILES : O=C=Nc(ccc(Oc(ccc(N=C(=O))c1)c1)c2)c2
CHEM   : Benzene, 1,1'-oxybis 4-isocyanato-
MOL FOR: C14 H8 N2 O3 
MOL WT : 252.23
------------------------------ 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) =  5.25
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  338.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.75E-005  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.00633  (Modified Grain method)
    Subcooled liquid VP: 0.000241 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0321 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.7562
       log Kow used: 5.25 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.254 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.20E-007  atm-m3/mole  (2.23E-002 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:  2.085E-005 atm-m3/mole  (2.112E+000 Pa-m3/mole)
      VP:   4.75E-005 mm Hg (source: MPBPVP)
      WS:   0.756 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -5.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.296
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7594
   Biowin2 (Non-Linear Model)     :   0.8423
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5837  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5609  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2227
   Biowin6 (MITI Non-Linear Model):   0.0778
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2507
 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):  0.0321 Pa (0.000241 mm Hg)
  Log Koa (Koawin est  ): 10.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.34E-005 
       Octanol/air (Koa) model:  0.00485 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00336 
       Mackay model           :  0.00741 
       Octanol/air (Koa) model:  0.28 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.7952 E-12 cm3/molecule-sec
      Half-Life =     0.991 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.890 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.00539 (Junge-Pankow, Mackay avg)
      0.28 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  5.966E+004  L/kg (MCI method)
      Log Koc:  4.776       (MCI method)
      Koc    :  7673  L/kg (Kow method)
      Log Koc:  3.885       (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 = 3.130 (BCF = 1350 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.6356 days (HL = 4.322 days)
   Log BCF Arnot-Gobas method (upper trophic) = 3.189 (BCF = 1544)
   Log BAF Arnot-Gobas method (upper trophic) = 3.251 (BAF = 1783)
       log Kow used: 5.25 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.2E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4228  hours   (176.2 days)
    Half-Life from Model Lake : 4.626E+004  hours   (1927 days)
 
 Removal In Wastewater Treatment:
    Total removal:              84.19  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.47  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       0.371           23.8         1000       
   Water     9.34            900          1000       
   Soil      60.1            1.8e+003     1000       
   Sediment  30.2            8.1e+003     0          
     Persistence Time: 1.74e+003 hr