CAS Number: 2212-67-1
SMILES : CCSC(=O)N1CCCCCC1
CHEM   : Molinate
MOL FOR: C9 H17 N1 O1 S1 
MOL WT : 187.30
------------------------------ EPI SUMMARY (v4.10) --------------------------
 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) =  2.91
    Log Kow (Exper. database match) =  3.21
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  298.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00209  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.279  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  136.5 @ 10 mm Hg deg C
    VP  (exp database):  5.60E-03 mm Hg (7.47E-001 Pa) at 25 deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  91.97
       log Kow used: 3.21 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  970 mg/L (25 deg C)
        Exper. Ref:  WAUCHOPE,RD ET AL. (1991A)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2140.7 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Thiocarbamates, Mono 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.78E-006  atm-m3/mole  (6.87E-001 Pa-m3/mole)
   Group Method:   Incomplete
   Exper Database: 4.10E-06  atm-m3/mole  (4.15E-001 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:  5.600E-006 atm-m3/mole  (5.675E-001 Pa-m3/mole)
      VP:   0.00209 mm Hg (source: MPBPVP)
      WS:   92 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (exp database)
  Log Kaw used:  -3.776  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.986
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7379
   Biowin2 (Non-Linear Model)     :   0.7955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7385  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7711  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2796
   Biowin6 (MITI Non-Linear Model):   0.3556
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0624
 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):  0.747 Pa (0.0056 mm Hg)
  Log Koa (Koawin est  ): 6.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.02E-006 
       Octanol/air (Koa) model:  2.38E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000145 
       Mackay model           :  0.000321 
       Octanol/air (Koa) model:  0.00019 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.9692 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.145 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.000233 (Junge-Pankow, Mackay avg)
      0.00019 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  181.9  L/kg (MCI method)
      Log Koc:  2.260       (MCI method)
      Koc    :  375.5  L/kg (Kow method)
      Log Koc:  2.575       (Kow method)
       Experimental Log Koc:  1.92  (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 = 1.785 (BCF = 60.95 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.9606 days (HL = 0.1095 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.463 (BCF = 29.01)
   Log BAF Arnot-Gobas method (upper trophic) = 1.463 (BAF = 29.01)
       log Kow used: 3.21 (expkow database)
 
 Volatilization from Water:
    Henry LC:  4.1E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      196.8  hours   (8.201 days)
    Half-Life from Model Lake :       2262  hours   (94.25 days)
 
 Removal In Wastewater Treatment:
    Total removal:               8.13  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.78  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.39            8.29         1000       
   Water     21.7            900          1000       
   Soil      77.7            1.8e+003     1000       
   Sediment  0.235           8.1e+003     0          
     Persistence Time: 954 hr