CAS Number: 23564-05-8
SMILES : COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC
CHEM   : Carbamic acid, [1,2-phenylenebis(iminocarbonothioyl)]bis-, dimethyl e
         ster
MOL FOR: C12 H14 N4 O4 S2 
MOL WT : 342.39
------------------------------ EPI SUMMARY (v4.11) --------------------------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Water Solubility (mg/L):   ------
 Physical Property Inputs:
    Vapor Pressure (mm Hg) :   ------
    Melting Point (deg C)  :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  1.10
    Log Kow (Exper. database match) =  1.40
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  457.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.91E-009  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.32E-006  (Modified Grain method)
    MP  (exp database):  172 dec deg C
    VP  (exp database):  7.13E-08 mm Hg (9.51E-006 Pa) at 25 deg C
    Subcooled liquid VP: 2.03E-006 mm Hg (25 deg C, exp database VP )
                       : 0.00027 Pa  (25 deg C, exp database VP )
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  438.9
       log Kow used: 1.40 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  26.6 mg/L (20 deg C)
        Exper. Ref:  HU,JY ET AL. (1997)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012721 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Carbamate Esters 
       Thioureas 
       Carbonyl Ureas 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.94E-013  atm-m3/mole  (2.98E-008 Pa-m3/mole)
   Group Method:   Incomplete
   Exper Database: 1.21E-09  atm-m3/mole  (1.23E-004 Pa-m3/mole)
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  1.017E-011 atm-m3/mole  (1.031E-006 Pa-m3/mole)
      VP:   9.91E-009 mm Hg (source: MPBPVP)
      WS:   439 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (exp database)
  Log Kaw used:  -7.306  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.706
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1639
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2407  (months      )
   Biowin4 (Primary Survey Model) :   4.1519  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1065
   Biowin6 (MITI Non-Linear Model):   0.0143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8405
 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):  0.000271 Pa (2.03E-006 mm Hg)
  Log Koa (Koawin est  ): 8.706
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0111 
       Octanol/air (Koa) model:  0.000125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.286 
       Mackay model           :  0.47 
       Octanol/air (Koa) model:  0.00988 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.5932 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.676 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.378 (Junge-Pankow, Mackay avg)
      0.00988 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  327.4  L/kg (MCI method)
      Log Koc:  2.515       (MCI method)
      Koc    :  61.9  L/kg (Kow method)
      Log Koc:  1.792       (Kow method)
       Experimental Log Koc:  3.25  (database)
 
 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 = 0.591 (BCF = 3.897 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -3.6004 days (HL = 0.0002509 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.140 (BCF = 1.381)
   Log BAF Arnot-Gobas method (upper trophic) = 0.140 (BAF = 1.381)
       log Kow used: 1.40 (expkow database)
 
 Volatilization from Water:
    Henry LC:  1.21E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 8.953E+005  hours   (3.731E+004 days)
    Half-Life from Model Lake : 9.768E+006  hours   (4.07E+005 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.017           3.35         1000       
   Water     12.1            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  0.242           1.3e+004     0          
     Persistence Time: 2.34e+003 hr