CAS Number: 59323-81-8
SMILES : CCCC1CCOC(CCCCC)S1
CHEM   : 2-pentyl-4-propyl-1,3-oxathiane
MOL FOR: C12 H24 O1 S1 
MOL WT : 216.38
------------------------------ 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) =  4.31
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  279.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.003  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.4  (Modified Grain method)
    Subcooled liquid VP: 0.00561 mm Hg (25 deg C, Mod-Grain method)
                       : 0.748 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.442
       log Kow used: 4.31 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.011 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.19E-005  atm-m3/mole  (5.26E+000 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:  1.148E-004 atm-m3/mole  (1.163E+001 Pa-m3/mole)
      VP:   0.003 mm Hg (source: MPBPVP)
      WS:   7.44 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -2.673  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.983
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4056
   Biowin2 (Non-Linear Model)     :   0.1612
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0107  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7949  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4315
   Biowin6 (MITI Non-Linear Model):   0.2693
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0968
 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):  0.748 Pa (0.00561 mm Hg)
  Log Koa (Koawin est  ): 6.983
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.01E-006 
       Octanol/air (Koa) model:  2.36E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000145 
       Mackay model           :  0.000321 
       Octanol/air (Koa) model:  0.000189 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.4417 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.815 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.000233 (Junge-Pankow, Mackay avg)
      0.000189 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2024  L/kg (MCI method)
      Log Koc:  3.306       (MCI method)
      Koc    :  1654  L/kg (Kow method)
      Log Koc:  3.218       (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 = 2.513 (BCF = 326.2 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.0979 days (HL = 1.253 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.626 (BCF = 423.1)
   Log BAF Arnot-Gobas method (upper trophic) = 2.627 (BAF = 423.8)
       log Kow used: 4.31 (estimated)
 
 Volatilization from Water:
    Henry LC:  5.19E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       18.1  hours
    Half-Life from Model Lake :      320.7  hours   (13.36 days)
 
 Removal In Wastewater Treatment:
    Total removal:              46.84  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.98  percent
    Total to Air:                1.42  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.193           1.63         1000       
   Water     22.1            360          1000       
   Soil      76.2            720          1000       
   Sediment  1.46            3.24e+003    0          
     Persistence Time: 449 hr