CAS Number: 5921-83-5
SMILES : CCCCC(CC)OC(=O)C
CHEM   : heptan-3-yl acetate
MOL FOR: C9 H18 O2 
MOL WT : 158.24
------------------------------ 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) =  3.25
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  178.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -32.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  139  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  117.8
       log Kow used: 3.25 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  242.04 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   9.60E-004  atm-m3/mole  (9.73E+001 Pa-m3/mole)
   Group Method:   1.47E-003  atm-m3/mole  (1.49E+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:  1.838E-003 atm-m3/mole  (1.863E+002 Pa-m3/mole)
      VP:   1.04 mm Hg (source: MPBPVP)
      WS:   118 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -1.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.656
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9548
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2880  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1175  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7333
   Biowin6 (MITI Non-Linear Model):   0.8889
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3896
 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):  126 Pa (0.947 mm Hg)
  Log Koa (Koawin est  ): 4.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E-008 
       Octanol/air (Koa) model:  1.11E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.58E-007 
       Mackay model           :  1.9E-006 
       Octanol/air (Koa) model:  8.89E-007 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1965 E-12 cm3/molecule-sec
      Half-Life =     1.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.588 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      1.38E-006 (Junge-Pankow, Mackay avg)
      8.89E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  103.4  L/kg (MCI method)
      Log Koc:  2.015       (MCI method)
      Koc    :  454.1  L/kg (Kow method)
      Log Koc:  2.657       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  3.004E-002  L/mol-sec
  Kb Half-Life at pH 8:     267.044  days   
  Kb Half-Life at pH 7:       7.311  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 1.809 (BCF = 64.39 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.0307 days (HL = 0.09317 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.509 (BCF = 32.3)
   Log BAF Arnot-Gobas method (upper trophic) = 1.509 (BAF = 32.3)
       log Kow used: 3.25 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.00147 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.785  hours
    Half-Life from Model Lake :      124.9  hours   (5.206 days)
 
 Removal In Wastewater Treatment:
    Total removal:              41.81  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     6.79  percent
    Total to Air:               34.92  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.8            25.2         1000       
   Water     34.1            208          1000       
   Soil      54.9            416          1000       
   Sediment  0.175           1.87e+003    0          
     Persistence Time: 155 hr