CAS Number: 1571-08-0
SMILES : O=Cc(ccc(c1)C(=O)OC)c1
CHEM   : Benzoic acid, 4-formyl-, methyl ester
MOL FOR: C9 H8 O3 
MOL WT : 164.16
------------------------------ EPI SUMMARY (v4.11) --------------------------
 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 v1.68 estimate) =  1.55
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  261.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0108  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.44  (Modified Grain method)
    Subcooled liquid VP: 0.0148 mm Hg (25 deg C, Mod-Grain method)
                       : 1.98 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  3136
       log Kow used: 1.55 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11876 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Aldehydes (Mono)
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   8.65E-008  atm-m3/mole  (8.77E-003 Pa-m3/mole)
   Group Method:   9.52E-008  atm-m3/mole  (9.64E-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:  7.439E-007 atm-m3/mole  (7.537E-002 Pa-m3/mole)
      VP:   0.0108 mm Hg (source: MPBPVP)
      WS:   3.14E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -5.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.001
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1282
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9989  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0365  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0122
   Biowin6 (MITI Non-Linear Model):   0.9700
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6692
 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):  1.97 Pa (0.0148 mm Hg)
  Log Koa (Koawin est  ): 7.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E-006 
       Octanol/air (Koa) model:  2.46E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.49E-005 
       Mackay model           :  0.000122 
       Octanol/air (Koa) model:  0.000197 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.4133 E-12 cm3/molecule-sec
      Half-Life =     0.614 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.371 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      8.83E-005 (Junge-Pankow, Mackay avg)
      0.000197 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  10  L/kg (MCI method)
      Log Koc:  1.000       (MCI method)
      Koc    :  30.73  L/kg (Kow method)
      Log Koc:  1.488       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  3.356E-001  L/mol-sec
  Kb Half-Life at pH 8:      23.905  days   
  Kb Half-Life at pH 7:     239.046  days   
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 0.687 (BCF = 4.86 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.1142 days (HL = 0.07687 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.544 (BCF = 3.502)
   Log BAF Arnot-Gobas method (upper trophic) = 0.544 (BAF = 3.502)
       log Kow used: 1.55 (estimated)
 
 Volatilization from Water:
    Henry LC:  9.52E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7881  hours   (328.4 days)
    Half-Life from Model Lake : 8.608E+004  hours   (3587 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.898           14.7         1000       
   Water     35.6            360          1000       
   Soil      63.4            720          1000       
   Sediment  0.0802          3.24e+003    0          
     Persistence Time: 462 hr