CAS Number: 68141-22-0
SMILES : O=C(OCCC=CCC)c(c(O)ccc1)c1
CHEM   : Benzoic acid, 2-hydroxy-, 3-hexenyl ester, (E)-
MOL FOR: C13 H16 O3 
MOL WT : 220.27
------------------------------ 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) =  4.84
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  331.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-005  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.0026  (Modified Grain method)
    BP  (exp database):  125 @ 1.1 mm Hg deg C
    Subcooled liquid VP: 0.000104 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0138 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.518
       log Kow used: 4.84 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.111 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
       Phenols
       Salicylates
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.65E-005  atm-m3/mole  (1.67E+000 Pa-m3/mole)
   Group Method:   3.15E-009  atm-m3/mole  (3.19E-004 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:  5.938E-007 atm-m3/mole  (6.017E-002 Pa-m3/mole)
      VP:   1.95E-005 mm Hg (source: MPBPVP)
      WS:   9.52 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -3.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.011
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0411
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2073  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0677  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6587
   Biowin6 (MITI Non-Linear Model):   0.7205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2406
 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):  0.0139 Pa (0.000104 mm Hg)
  Log Koa (Koawin est  ): 8.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000216 
       Octanol/air (Koa) model:  2.52E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00775 
       Mackay model           :  0.017 
       Octanol/air (Koa) model:  0.00201 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.4018 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  79.0018 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.798 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.625 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.0124 (Junge-Pankow, Mackay avg)
      0.00201 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1770  L/kg (MCI method)
      Log Koc:  3.248       (MCI method)
      Koc    :  5052  L/kg (Kow method)
      Log Koc:  3.704       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  2.941E-002  L/mol-sec
  Kb Half-Life at pH 8:     272.761  days   
  Kb Half-Life at pH 7:       7.468  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 2.863 (BCF = 729.7 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.6591 days (HL = 0.2192 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.963 (BCF = 91.8)
   Log BAF Arnot-Gobas method (upper trophic) = 1.963 (BAF = 91.82)
       log Kow used: 4.84 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.65E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      54.18  hours   (2.257 days)
    Half-Life from Model Lake :      715.5  hours   (29.81 days)
 
 Removal In Wastewater Treatment:
    Total removal:              72.10  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.25  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.144           1.33         1000       
   Water     23.6            360          1000       
   Soil      74.8            720          1000       
   Sediment  1.38            3.24e+003    0          
     Persistence Time: 459 hr