CAS Number: 5461-02-9
SMILES : CCCCCCCCCCCOC(=O)CCC
CHEM   : undecyl butanoate
MOL FOR: C15 H30 O2 
MOL WT : 242.41
------------------------------ 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) =  6.27
    Log Kow (Exper. database match) =  6.11
       Exper. Ref:  KROP,HB ET AL. (1997)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  296.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00331  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.442  (Modified Grain method)
    MP  (exp database):  -22.5 deg C
    BP  (exp database):  290 deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1577
       log Kow used: 6.11 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13266 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.25E-003  atm-m3/mole  (5.32E+002 Pa-m3/mole)
   Group Method:   7.05E-003  atm-m3/mole  (7.15E+002 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:  6.695E-003 atm-m3/mole  (6.783E+002 Pa-m3/mole)
      VP:   0.00331 mm Hg (source: MPBPVP)
      WS:   0.158 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.11  (exp database)
  Log Kaw used:  -0.668  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.778
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9148
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1020  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9960  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9285
   Biowin6 (MITI Non-Linear Model):   0.9596
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8429
 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):  0.441 Pa (0.00331 mm Hg)
  Log Koa (Koawin est  ): 6.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.8E-006 
       Octanol/air (Koa) model:  1.47E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000245 
       Mackay model           :  0.000544 
       Octanol/air (Koa) model:  0.000118 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.1308 E-12 cm3/molecule-sec
      Half-Life =     0.663 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.957 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.000394 (Junge-Pankow, Mackay avg)
      0.000118 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  4304  L/kg (MCI method)
      Log Koc:  3.634       (MCI method)
      Koc    :  1.734E+004  L/kg (Kow method)
      Log Koc:  4.239       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  2.369E-002  L/mol-sec
  Kb Half-Life at pH 8:     338.674  days   
  Kb Half-Life at pH 7:       9.272  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 2.324 (BCF = 210.9 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.2268 days (HL = 0.5932 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.296 (BCF = 197.9)
   Log BAF Arnot-Gobas method (upper trophic) = 2.307 (BAF = 202.6)
       log Kow used: 6.11 (expkow database)
 
 Volatilization from Water:
    Henry LC:  0.00705 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.718  hours
    Half-Life from Model Lake :      149.3  hours   (6.221 days)
 
 Removal In Wastewater Treatment:
    Total removal:              93.24  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    88.80  percent
    Total to Air:                3.73  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.94            15.9         1000       
   Water     18.3            360          1000       
   Soil      76.5            720          1000       
   Sediment  2.29            3.24e+003    0          
     Persistence Time: 351 hr