CAS Num: 068555-60-2
SMILES : O=C(OCCC(C)C)C#CCCCCC
CHEM   : 2-Octynoic acid, 3-methylbutyl ester
MOL FOR: C13 H22 O2 
MOL WT : 210.32
------------------------------ 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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  266.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00521  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.695  (Modified Grain method)
    Subcooled liquid VP: 0.0111 mm Hg (25 deg C, Mod-Grain method)
                       : 1.48 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.609
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3712 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.14E-004  atm-m3/mole  (3.18E+001 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:  2.571E-004 atm-m3/mole  (2.605E+001 Pa-m3/mole)
      VP:   0.00521 mm Hg (source: MPBPVP)
      WS:   5.61 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -1.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9300
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1729  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0423  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6772
   Biowin6 (MITI Non-Linear Model):   0.8078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4416
 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):  1.48 Pa (0.0111 mm Hg)
  Log Koa (Koawin est  ): 6.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-006 
       Octanol/air (Koa) model:  6.05E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.32E-005 
       Mackay model           :  0.000162 
       Octanol/air (Koa) model:  4.84E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.7129 E-12 cm3/molecule-sec
      Half-Life =     0.516 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.197 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi):
      0.000118 (Junge-Pankow, Mackay avg)
      4.84E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1090  L/kg (MCI method)
      Log Koc:  3.037       (MCI method)
      Koc    :  2231  L/kg (Kow method)
      Log Koc:  3.349       (Kow method)

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  4.041E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.851  days   
  Kb Half-Life at pH 7:     198.510  days   
    (Total Kb applies only to esters, carbmates, alkyl halides)

 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 2.633 (BCF = 429.5 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.7320 days (HL = 0.1853 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.889 (BCF = 77.45)
   Log BAF Arnot-Gobas method (upper trophic) = 1.889 (BAF = 77.45)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  0.000314 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.184  hours
    Half-Life from Model Lake :      167.2  hours   (6.969 days)

 Removal In Wastewater Treatment:
    Total removal:              59.55  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    53.64  percent
    Total to Air:                5.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.67            12.4         1000       
   Water     18.8            360          1000       
   Soil      78.8            720          1000       
   Sediment  0.716           3.24e+003    0          
     Persistence Time: 414 hr