Simetryn

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) =  2.90
    Log Kow (Exper. database match) =  2.80
       Exper. Ref:  Finizio,A et al. (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.47E-005  (Modified Grain method)
    MP  (exp database):  82.5 deg C
    VP  (exp database):  7.10E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 2.63E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  151.7
       log Kow used: 2.80 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  450 mg/L (22 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  176.92 mg/L
    Wat Sol (Exper. database match) =  450.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.16E-009  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.43E-10  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.382E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (exp database)
  Log Kaw used:  -7.742  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1880
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2120  (months      )
   Biowin4 (Primary Survey Model) :   3.2657  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0209
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0155
 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):  0.000351 Pa (2.63E-006 mm Hg)
  Log Koa (Koawin est  ): 10.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00856 
       Octanol/air (Koa) model:  0.00855 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.236 
       Mackay model           :  0.406 
       Octanol/air (Koa) model:  0.406 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.0150 E-12 cm3/molecule-sec
      Half-Life =     0.563 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.750 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.321 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  287.9
      Log Koc:  2.459 

 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 = 1.136 (BCF = 13.68)
       log Kow used: 2.80 (expkow database)

 Volatilization from Water:
    Henry LC:  4.43E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:  1.93E+006  hours   (8.043E+004 days)
    Half-Life from Model Lake : 2.106E+007  hours   (8.774E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       0.00233         13.5         1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.189           1.3e+004     0          
     Persistence Time: 2.57e+003 hr