CAS Number: 873888-84-7
SMILES : CCC=CCC(C)OC(=O)c1ccccc1O
CHEM   : 
MOL FOR: C14 H18 O3 
MOL WT : 234.30
------------------------------ EPI SUMMARY (v4.10) --------------------------
 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) =  5.26
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  336.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-005  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.00192  (Modified Grain method)
    Subcooled liquid VP: 7.75E-005 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0103 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  3.52
       log Kow used: 5.26 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.552 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 :   2.19E-005  atm-m3/mole  (2.22E+000 Pa-m3/mole)
   Group Method:   7.39E-009  atm-m3/mole  (7.48E-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:  1.261E-006 atm-m3/mole  (1.278E-001 Pa-m3/mole)
      VP:   1.44E-005 mm Hg (source: MPBPVP)
      WS:   3.52 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -3.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.308
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0344
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1763  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0474  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5173
   Biowin6 (MITI Non-Linear Model):   0.5080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0309
 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):  0.0103 Pa (7.75E-005 mm Hg)
  Log Koa (Koawin est  ): 8.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00029 
       Octanol/air (Koa) model:  4.99E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0104 
       Mackay model           :  0.0227 
       Octanol/air (Koa) model:  0.00398 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.1562 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 100.7562 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.378 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.274 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):
      0.0165 (Junge-Pankow, Mackay avg)
      0.00398 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2840  L/kg (MCI method)
      Log Koc:  3.453       (MCI method)
      Koc    :  8626  L/kg (Kow method)
      Log Koc:  3.936       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-002  L/mol-sec
  Kb Half-Life at pH 8:     282.672  days   
  Kb Half-Life at pH 7:       7.739  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 3.139 (BCF = 1376 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.5371 days (HL = 0.2904 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.076 (BCF = 119.2)
   Log BAF Arnot-Gobas method (upper trophic) = 2.077 (BAF = 119.3)
       log Kow used: 5.26 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.19E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      42.48  hours   (1.77 days)
    Half-Life from Model Lake :      591.8  hours   (24.66 days)
 
 Removal In Wastewater Treatment:
    Total removal:              84.44  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.59  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.131           1.2          1000       
   Water     23.1            360          1000       
   Soil      74.7            720          1000       
   Sediment  2.07            3.24e+003    0          
     Persistence Time: 461 hr