CAS Number: 2778-42-9
SMILES : O=C=NC(c1cc(ccc1)C(N=C(=O))(C)C)(C)C
CHEM   : Benzene, 1,3-bis(1-isocyanato-1-methylethyl)-
MOL FOR: C14 H16 N2 O2 
MOL WT : 244.30
------------------------------ 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) =  4.74
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  320.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000105  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.014  (Modified Grain method)
    BP  (exp database):  106 @ 0.9 mm Hg deg C
    VP  (exp database):  3.20E-03 mm Hg (4.27E-001 Pa) at 25 deg C
    Subcooled liquid VP: 0.0207 mm Hg (25 deg C, exp database VP )
                       : 2.76 Pa  (25 deg C, exp database VP )
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  2.289
       log Kow used: 4.74 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9427 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.22E-006  atm-m3/mole  (3.26E-001 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:  1.475E-005 atm-m3/mole  (1.494E+000 Pa-m3/mole)
      VP:   0.000105 mm Hg (source: MPBPVP)
      WS:   2.29 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -3.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.621
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2634
   Biowin2 (Non-Linear Model)     :   0.0197
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2351  (months      )
   Biowin4 (Primary Survey Model) :   3.1884  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1551
   Biowin6 (MITI Non-Linear Model):   0.0403
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5324
 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):  2.76 Pa (0.0207 mm Hg)
  Log Koa (Koawin est  ): 8.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E-006 
       Octanol/air (Koa) model:  0.000103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.93E-005 
       Mackay model           :  8.69E-005 
       Octanol/air (Koa) model:  0.00814 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1332 E-12 cm3/molecule-sec
      Half-Life =     1.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.666 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      6.31E-005 (Junge-Pankow, Mackay avg)
      0.00814 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  8.772E+004  L/kg (MCI method)
      Log Koc:  4.943       (MCI method)
      Koc    :  1.299E+004  L/kg (Kow method)
      Log Koc:  4.113       (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 = 2.793 (BCF = 620.5 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.3138 days (HL = 2.06 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.869 (BCF = 739.5)
   Log BAF Arnot-Gobas method (upper trophic) = 2.874 (BAF = 748.3)
       log Kow used: 4.74 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.22E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      285.8  hours   (11.91 days)
    Half-Life from Model Lake :       3249  hours   (135.4 days)
 
 Removal In Wastewater Treatment:
    Total removal:              67.82  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.16  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.329           25.3         1000       
   Water     6.49            1.44e+003    1000       
   Soil      53.1            2.88e+003    1000       
   Sediment  40              1.3e+004     0          
     Persistence Time: 2.66e+003 hr