CAS Num: 001085-12-7
SMILES : O=C(OCCCCCCC)c(ccc(O)c1)c1
CHEM   : Benzoic acid, 4-hydroxy-, heptyl ester
MOL FOR: C14 H20 O3 
MOL WT : 236.31
------------------------------ 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) =  4.94
    Log Kow (Exper. database match) =  4.83
       Exper. Ref:  HANSCH,C ET AL. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  340.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.57E-006  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.00128  (Modified Grain method)
    Subcooled liquid VP: 6.28E-005 mm Hg (25 deg C, Mod-Grain method)
                       : 0.00838 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.022
       log Kow used: 4.83 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  20 mg/L (30 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9587 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.98E-008  atm-m3/mole  (2.00E-003 Pa-m3/mole)
   Group Method:   1.69E-008  atm-m3/mole  (1.71E-003 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:  3.709E-007 atm-m3/mole  (3.758E-002 Pa-m3/mole)
      VP:   9.57E-006 mm Hg (source: MPBPVP)
      WS:   8.02 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (exp database)
  Log Kaw used:  -6.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0335
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1719  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0445  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7468
   Biowin6 (MITI Non-Linear Model):   0.8475
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4656
 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):  0.00837 Pa (6.28E-005 mm Hg)
  Log Koa (Koawin est  ): 10.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000358 
       Octanol/air (Koa) model:  0.0205 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0128 
       Mackay model           :  0.0279 
       Octanol/air (Koa) model:  0.621 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.7200 E-12 cm3/molecule-sec
      Half-Life =     0.542 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.509 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.0203 (Junge-Pankow, Mackay avg)
      0.621 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  3161  L/kg (MCI method)
      Log Koc:  3.500       (MCI method)
      Koc    :  4989  L/kg (Kow method)
      Log Koc:  3.698       (Kow method)

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  5.102E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.305  years  
  Kb Half-Life at pH 7:      43.052  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)

 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 2.854 (BCF = 714.2 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.8297 days (HL = 0.148 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.796 (BCF = 62.58)
   Log BAF Arnot-Gobas method (upper trophic) = 1.796 (BAF = 62.59)
       log Kow used: 4.83 (expkow database)

 Volatilization from Water:
    Henry LC:  1.69E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.326E+004  hours   (2219 days)
    Half-Life from Model Lake : 5.811E+005  hours   (2.421E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       0.228           13           1000       
   Water     17.4            360          1000       
   Soil      80.6            720          1000       
   Sediment  1.74            3.24e+003    0          
     Persistence Time: 697 hr