CAS Number: 116505-60-3
SMILES : CC1N2CCCC2SC(S1)C
CHEM   : 2,4-dimethyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine
MOL FOR: C8 H15 N1 S2 
MOL WT : 189.34
------------------------------ EPI SUMMARY (v4.00) --------------------------
 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 v1.67 estimate) =  2.03
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  260.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00608  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.81  (Modified Grain method)
    Subcooled liquid VP: 0.0153 mm Hg (25 deg C, Mod-Grain method)
                       : 2.04 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9265
       log Kow used: 2.03 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11793 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Aliphatic Amines
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.14E-004  atm-m3/mole  (4.19E+001 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:  1.635E-007 atm-m3/mole  (1.657E-002 Pa-m3/mole)
      VP:   0.00608 mm Hg (source: MPBPVP)
      WS:   9.27E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -1.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.801
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4521
   Biowin2 (Non-Linear Model)     :   0.1298
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5260  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2866  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1614
   Biowin6 (MITI Non-Linear Model):   0.0317
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6396
 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):  2.04 Pa (0.0153 mm Hg)
  Log Koa (Koawin est  ): 3.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E-006 
       Octanol/air (Koa) model:  1.55E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.31E-005 
       Mackay model           :  0.000118 
       Octanol/air (Koa) model:  1.24E-007 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 387.9190 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.852 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      8.54E-005 (Junge-Pankow, Mackay avg)
      1.24E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  512  L/kg (MCI method)
      Log Koc:  2.709       (MCI method)
      Koc    :  96.07  L/kg (Kow method)
      Log Koc:  1.983       (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 v3.00):
   Log BCF from regression-based method = 1.008 (BCF = 10.19 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.7163 days (HL = 0.1922 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.999 (BCF = 9.971)
   Log BAF Arnot-Gobas method (upper trophic) = 0.999 (BAF = 9.971)
       log Kow used: 2.03 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.000414 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3.35  hours
    Half-Life from Model Lake :      151.9  hours   (6.33 days)
 
 Removal In Wastewater Treatment:
    Total removal:              17.61  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.91  percent
    Total to Air:               15.61  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0761          0.662        1000       
   Water     14.3            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.406           8.1e+003     0          
     Persistence Time: 721 hr