CAS Number: 101517-87-7
SMILES : CC1NC(SC(S1)CC(C)C)C
CHEM   : 4,6-dimethyl-2-(2-methylpropyl)-1,3,5-dithiazinane
MOL FOR: C9 H19 N1 S2 
MOL WT : 205.38
------------------------------ 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) =  2.84
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  283.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00144  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.192  (Modified Grain method)
    Subcooled liquid VP: 0.00472 mm Hg (25 deg C, Mod-Grain method)
                       : 0.63 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1562
       log Kow used: 2.84 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3654 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Aliphatic Amines
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   7.53E-004  atm-m3/mole  (7.63E+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:  2.491E-007 atm-m3/mole  (2.524E-002 Pa-m3/mole)
      VP:   0.00144 mm Hg (source: MPBPVP)
      WS:   1.56E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -1.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.352
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8036
   Biowin2 (Non-Linear Model)     :   0.7689
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7698  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5947  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1721
   Biowin6 (MITI Non-Linear Model):   0.0249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6736
 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):  0.629 Pa (0.00472 mm Hg)
  Log Koa (Koawin est  ): 4.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.77E-006 
       Octanol/air (Koa) model:  5.52E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000172 
       Mackay model           :  0.000381 
       Octanol/air (Koa) model:  4.42E-007 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 497.5000 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.480 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.000277 (Junge-Pankow, Mackay avg)
      4.42E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1204  L/kg (MCI method)
      Log Koc:  3.081       (MCI method)
      Koc    :  283.4  L/kg (Kow method)
      Log Koc:  2.452       (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 = 1.543 (BCF = 34.88 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.0679 days (HL = 1.169 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.809 (BCF = 64.39)
   Log BAF Arnot-Gobas method (upper trophic) = 1.809 (BAF = 64.4)
       log Kow used: 2.84 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.000753 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.577  hours
    Half-Life from Model Lake :      148.3  hours   (6.178 days)
 
 Removal In Wastewater Treatment:
    Total removal:              27.44  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     3.79  percent
    Total to Air:               23.56  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0962          0.516        1000       
   Water     18.2            360          1000       
   Soil      80.9            720          1000       
   Sediment  0.759           3.24e+003    0          
     Persistence Time: 382 hr