CAS Number: 139528-85-1
SMILES : COc1cc(OC)n2nc(S(=O)(=O)Nc3c(CL)c(C)ccc3CL)nc2n1
CHEM   : Metosulam
MOL FOR: C14 H13 CL2 N5 O4 S1 
MOL WT : 418.26
------------------------------ 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) =  3.46
    Log Kow (Exper. database match) =  3.08
       Exper. Ref:  TOMLIN,C (1997)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  541.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-011  (Modified Grain method)
    VP (Pa, 25 deg C) :  3.35E-009  (Modified Grain method)
    MP  (exp database):  211 deg C
    Subcooled liquid VP: 2.38E-009 mm Hg (25 deg C, Mod-Grain method)
                       : 3.17E-007 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  5.524
       log Kow used: 3.08 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  200 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  112.99 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Amides 
       Triazole Pyrimidine Sulfona
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.90E-014  atm-m3/mole  (2.94E-009 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:  2.501E-012 atm-m3/mole  (2.534E-007 Pa-m3/mole)
      VP:   2.51E-011 mm Hg (source: MPBPVP)
      WS:   5.52 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (exp database)
  Log Kaw used:  -11.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.006
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5021
   Biowin2 (Non-Linear Model)     :   0.1315
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6706  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9993  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0624
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4296
 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):  3.17E-007 Pa (2.38E-009 mm Hg)
  Log Koa (Koawin est  ): 15.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45 
       Octanol/air (Koa) model:  249 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.3281 E-12 cm3/molecule-sec
      Half-Life =     0.803 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.998 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  102.9  L/kg (MCI method)
      Log Koc:  2.013       (MCI method)
      Koc    :  2248  L/kg (Kow method)
      Log Koc:  3.352       (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 = 1.699 (BCF = 50.02 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.3489 days (HL = 0.4478 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.876 (BCF = 75.18)
   Log BAF Arnot-Gobas method (upper trophic) = 1.876 (BAF = 75.18)
       log Kow used: 3.08 (expkow database)
 
 Volatilization from Water:
    Henry LC:  2.9E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.129E+010  hours   (1.72E+009 days)
    Half-Life from Model Lake : 4.504E+011  hours   (1.877E+010 days)
 
 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       2.95e-005       19.3         1000       
   Water     14              4.32e+003    1000       
   Soil      85.9            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 4.32e+003 hr