This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
To Datasheet

CAS Number: 10595-72-9
SMILES : O=C(OCCCCCCCCCCCCC)CCSCCC(=O)OCCCCCCCCCCCCC
CHEM   : Propanoic acid, 3,3 -thiobis-, ditridecyl ester
MOL FOR: C32 H62 O4 S1 
MOL WT : 542.91
------------------------------ 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) =  12.77
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  542.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.23E-011  (Modified Grain method)
    VP (Pa, 25 deg C) :  8.31E-009  (Modified Grain method)
    Subcooled liquid VP: 2.27E-009 mm Hg (25 deg C, Mod-Grain method)
                       : 3.03E-007 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  4.717e-009
       log Kow used: 12.77 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4291e-007 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   7.05E-006  atm-m3/mole  (7.14E-001 Pa-m3/mole)
   Group Method:   1.14E-006  atm-m3/mole  (1.16E-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:  9.435E-003 atm-m3/mole  (9.560E+002 Pa-m3/mole)
      VP:   6.23E-011 mm Hg (source: MPBPVP)
      WS:   4.72E-009 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  12.77  (KowWin est)
  Log Kaw used:  -3.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.310
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0543
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8765  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0605  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1689
   Biowin6 (MITI Non-Linear Model):   0.9783
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1129
 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):  3.03E-007 Pa (2.27E-009 mm Hg)
  Log Koa (Koawin est  ): 16.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91 
       Octanol/air (Koa) model:  5.01E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.9032 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.338 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.998 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  3.123E+007  L/kg (MCI method)
      Log Koc:  7.495       (MCI method)
      Koc    :  7.201E+007  L/kg (Kow method)
      Log Koc:  7.857       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  7.711E-002  L/mol-sec
  Kb Half-Life at pH 8:     104.028  days   
  Kb Half-Life at pH 7:       2.848  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 1.297 (BCF = 19.83 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.7098 days (HL = 5.126 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8947)
   Log BAF Arnot-Gobas method (upper trophic) = -0.010 (BAF = 0.9769)
       log Kow used: 12.77 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.14E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1199  hours   (49.96 days)
    Half-Life from Model Lake : 1.328E+004  hours   (553.2 days)
 
 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.345           4.68         1000       
   Water     22.5            360          1000       
   Soil      77.1            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 514 hr