CAS Number: 400852-66-6
SMILES : COc1cc(nc(n1)NC(=O)NS(=O)(=O)c2c(ccc(c2)CNS(=O)(=O)C)C(=O)O)OC
CHEM   : 
MOL FOR: C16 H19 N5 O9 S2 
MOL WT : 489.48
------------------------------ 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) =  -0.05
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  728.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-017  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.86E-015  (Modified Grain method)
    Subcooled liquid VP: 2.88E-014 mm Hg (25 deg C, Mod-Grain method)
                       : 3.84E-012 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  44.96
       log Kow used: -0.05 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1615.6 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Amides -acid
       Sulfonyl Ureas -acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.93E-020  atm-m3/mole  (1.95E-015 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:  1.991E-019 atm-m3/mole  (2.018E-014 Pa-m3/mole)
      VP:   1.39E-017 mm Hg (source: MPBPVP)
      WS:   45 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.05  (KowWin est)
  Log Kaw used:  -18.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.053
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9552
   Biowin2 (Non-Linear Model)     :   0.9515
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0891  (months      )
   Biowin4 (Primary Survey Model) :   3.3035  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0018
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8299
 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):  3.84E-012 Pa (2.88E-014 mm Hg)
  Log Koa (Koawin est  ): 18.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.81E+005 
       Octanol/air (Koa) model:  2.77E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.9262 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.603 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      1 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  10  L/kg (MCI method)
      Log Koc:  1.000       (MCI method)
      Koc    :  8.084  L/kg (Kow method)
      Log Koc:  0.908       (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -3.1639 days (HL = 0.0006857 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.041 (BCF = 0.9103)
   Log BAF Arnot-Gobas method (upper trophic) = -0.041 (BAF = 0.9103)
       log Kow used: -0.05 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.93E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.712E+016  hours   (2.796E+015 days)
    Half-Life from Model Lake : 7.322E+017  hours   (3.051E+016 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.46e-005       1.21         1000       
   Water     37              1.44e+003    1000       
   Soil      62.9            2.88e+003    1000       
   Sediment  0.0896          1.3e+004     0          
     Persistence Time: 1.43e+003 hr