CAS Number: 79277-27-3
SMILES : n1c(C)nc(OC)nc1NC(=O)NS(=O)(=O)c2ccsc2C(=O)OC
CHEM   : Harmony
MOL FOR: C12 H13 N5 O6 S2 
MOL WT : 387.39
------------------------------ 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) =  1.27
    Log Kow (Exper. database match) =  1.56
       Exper. Ref:  HAY,JV (1990)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  567.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-011  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.88E-009  (Modified Grain method)
    MP  (exp database):  176 deg C
    VP  (exp database):  1.28E-10 mm Hg (1.71E-008 Pa) at 25 deg C
    Subcooled liquid VP: 3.99E-009 mm Hg (25 deg C, exp database VP )
                       : 5.32E-007 Pa  (25 deg C, exp database VP )
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  170.5
       log Kow used: 1.56 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2240 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (2003); pH 7
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  157.01 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Esters
       Triazines, Aromatic
       Thiophenes
       Sulfonyl Ureas 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.08E-014  atm-m3/mole  (4.14E-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:  4.215E-014 atm-m3/mole  (4.271E-009 Pa-m3/mole)
      VP:   1.41E-011 mm Hg (source: MPBPVP)
      WS:   171 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (exp database)
  Log Kaw used:  -11.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.338
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9334
   Biowin2 (Non-Linear Model)     :   0.2121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1045  (months      )
   Biowin4 (Primary Survey Model) :   3.4689  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2742
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3859
 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):  5.32E-007 Pa (3.99E-009 mm Hg)
  Log Koa (Koawin est  ): 13.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.64 
       Octanol/air (Koa) model:  5.35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.998 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0984 E-12 cm3/molecule-sec
      Half-Life =     3.452 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    41.425 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.996 (Junge-Pankow, Mackay avg)
      0.998 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  50.76  L/kg (MCI method)
      Log Koc:  1.706       (MCI method)
      Koc    :  60.81  L/kg (Kow method)
      Log Koc:  1.784       (Kow method)
       Experimental Log Koc:  1.45  (database)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 0.179 (BCF = 1.511 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -3.3913 days (HL = 0.0004062 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.190 (BCF = 1.55)
   Log BAF Arnot-Gobas method (upper trophic) = 0.190 (BAF = 1.55)
       log Kow used: 1.56 (expkow database)
 
 Volatilization from Water:
    Henry LC:  4.08E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.824E+010  hours   (1.177E+009 days)
    Half-Life from Model Lake : 3.081E+011  hours   (1.284E+010 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.000122        82.8         1000       
   Water     21.2            1.44e+003    1000       
   Soil      78.7            2.88e+003    1000       
   Sediment  0.0942          1.3e+004     0          
     Persistence Time: 1.99e+003 hr