CAS Num: 002917-26-2
SMILES : SCCCCCCCCCCCCCCCC
CHEM   : 1-Hexadecanethiol
MOL FOR: C16 H34 S1 
MOL WT : 258.51
------------------------------ EPI SUMMARY (v4.00) --------------------------
 Physical Property Inputs:
    Water Solubility (mg/L):   ------
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  8.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  327.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000315  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.042  (Modified Grain method)
    MP  (exp database):  19 deg C
    BP  (exp database):  334 deg C
    VP  (exp database):  1.03E-05 mm Hg (1.37E-003 Pa) at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.002359
       log Kow used: 8.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00079058 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Thiols and Mercaptans

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.83E-001  atm-m3/mole  (1.86E+004 Pa-m3/mole)
   Group Method:   3.70E-001  atm-m3/mole  (3.75E+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:  4.542E-002 atm-m3/mole  (4.602E+003 Pa-m3/mole)
      VP:   0.000315 mm Hg (source: MPBPVP)
      WS:   0.00236 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.14  (KowWin est)
  Log Kaw used:  0.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7329
   Biowin2 (Non-Linear Model)     :   0.7652
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9262  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7438  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6847
   Biowin6 (MITI Non-Linear Model):   0.8212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8286
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00137 Pa (1.03E-005 mm Hg)
  Log Koa (Koawin est  ): 7.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00218 
       Octanol/air (Koa) model:  4.53E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0731 
       Mackay model           :  0.149 
       Octanol/air (Koa) model:  0.000362 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.1465 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.099 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.111 (Junge-Pankow, Mackay avg)
      0.000362 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  9.686E+004  L/kg (MCI method)
      Log Koc:  4.986       (MCI method)
      Koc    :  1.16E+007  L/kg (Kow method)
      Log Koc:  7.064       (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 = 2.968 (BCF = 928.1 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.9447 days (HL = 8.804 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.072 (BCF = 118)
   Log BAF Arnot-Gobas method (upper trophic) = 4.055 (BAF = 1.134e+004)
       log Kow used: 8.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.37 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.643  hours
    Half-Life from Model Lake :      152.7  hours   (6.364 days)

 Removal In Wastewater Treatment:
    Total removal:              94.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    91.66  percent
    Total to Air:                1.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.822           4.2          1000       
   Water     29              360          1000       
   Soil      59.8            720          1000       
   Sediment  10.3            3.24e+003    0          
     Persistence Time: 346 hr