NQ8650000

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  170.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -80 deg C
    BP  (exp database):  172 deg C
    VP  (exp database):  1.02E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  235.8
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1458.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Isocyanates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.918E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -1.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6880
   Biowin2 (Non-Linear Model)     :   0.7740
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9226  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6671  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4508
   Biowin6 (MITI Non-Linear Model):   0.4913
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2755
 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):  136 Pa (1.02 mm Hg)
  Log Koa (Koawin est  ): 4.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-008 
       Octanol/air (Koa) model:  4.1E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.97E-007 
       Mackay model           :  1.76E-006 
       Octanol/air (Koa) model:  3.28E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0003 E-12 cm3/molecule-sec
      Half-Life =     1.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.835 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.28E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  955
      Log Koc:  2.980 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.653 (BCF = 44.98)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  0.00168 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.532  hours
    Half-Life from Model Lake :      110.5  hours   (4.605 days)

 Removal In Wastewater Treatment:
    Total removal:              43.48  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     4.79  percent
    Total to Air:               38.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.51            25.7         1000       
   Water     22.5            360          1000       
   Soil      71.6            720          1000       
   Sediment  0.42            3.24e+003    0          
     Persistence Time: 295 hr