CAS Number: 26471-62-5
SMILES : O=C=Nc(c(ccc1N=C(=O))C)c1
CHEM   : Benzene, 1,3-diisocyanatomethyl-
MOL FOR: C9 H6 N2 O2 
MOL WT : 174.16
------------------------------ 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) =  3.74
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  227.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0258  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  3.44  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  20 deg C
    BP  (exp database):  251 deg C
    VP  (exp database):  2.30E-02 mm Hg (3.07E+000 Pa) at 25 deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  37.57
       log Kow used: 3.74 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  347.89 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.11E-005  atm-m3/mole  (1.12E+000 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:  1.574E-004 atm-m3/mole  (1.595E+001 Pa-m3/mole)
      VP:   0.0258 mm Hg (source: MPBPVP)
      WS:   37.6 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -3.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.083
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7193
   Biowin2 (Non-Linear Model)     :   0.7526
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7394  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5279  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2601
   Biowin6 (MITI Non-Linear Model):   0.1377
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1780
 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):  3.07 Pa (0.023 mm Hg)
  Log Koa (Koawin est  ): 7.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78E-007 
       Octanol/air (Koa) model:  2.97E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.53E-005 
       Mackay model           :  7.83E-005 
       Octanol/air (Koa) model:  0.000238 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2615 E-12 cm3/molecule-sec
      Half-Life =     1.708 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.499 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      5.68E-005 (Junge-Pankow, Mackay avg)
      0.000238 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  7424  L/kg (MCI method)
      Log Koc:  3.871       (MCI method)
      Koc    :  1760  L/kg (Kow method)
      Log Koc:  3.246       (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 = 2.135 (BCF = 136.4 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.3718 days (HL = 0.4248 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.137 (BCF = 137.1)
   Log BAF Arnot-Gobas method (upper trophic) = 2.137 (BAF = 137.2)
       log Kow used: 3.74 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.11E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      70.96  hours   (2.956 days)
    Half-Life from Model Lake :      884.7  hours   (36.86 days)
 
 Removal In Wastewater Treatment:
    Total removal:              20.19  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.45  percent
    Total to Air:                0.50  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.04            36.3         1000       
   Water     15.6            900          1000       
   Soil      76.6            1.8e+003     1000       
   Sediment  6.72            8.1e+003     0          
     Persistence Time: 1.13e+003 hr