CAS Number: 8024-06-4
SMILES : c1(OC)c(O)ccc(C(=O))c1
CHEM   : Oils, vanilla
MOL FOR: C8 H8 O3 
MOL WT : 152.15
------------------------------ 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) =  1.05
    Log Kow (Exper. database match) =  1.21
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  274.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000447  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.0595  (Modified Grain method)
    MP  (exp database):  81.5 deg C
    BP  (exp database):  285 deg C
    VP  (exp database):  1.18E-04 mm Hg (1.57E-002 Pa) at 25 deg C
    Subcooled liquid VP: 0.000427 mm Hg (25 deg C, exp database VP )
                       : 0.057 Pa  (25 deg C, exp database VP )
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6875
       log Kow used: 1.21 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.1e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11030 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Aldehydes (Mono)
       Phenols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   8.27E-011  atm-m3/mole  (8.38E-006 Pa-m3/mole)
   Group Method:   2.81E-009  atm-m3/mole  (2.85E-004 Pa-m3/mole)
   Exper Database: 2.15E-09  atm-m3/mole  (2.18E-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:  1.302E-008 atm-m3/mole  (1.319E-003 Pa-m3/mole)
      VP:   0.000447 mm Hg (source: MPBPVP)
      WS:   6.88E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (exp database)
  Log Kaw used:  -7.056  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.266
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2075
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8835  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9417  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9554
   Biowin6 (MITI Non-Linear Model):   0.9555
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8515
 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):  0.0569 Pa (0.000427 mm Hg)
  Log Koa (Koawin est  ): 8.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.27E-005 
       Octanol/air (Koa) model:  4.53E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0019 
       Mackay model           :  0.0042 
       Octanol/air (Koa) model:  0.00361 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.3410 E-12 cm3/molecule-sec
      Half-Life =     0.391 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.694 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.00305 (Junge-Pankow, Mackay avg)
      0.00361 (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    :  38.71  L/kg (Kow method)
      Log Koc:  1.588       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
    Rate constants can NOT be estimated for this structure!
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 0.465 (BCF = 2.92 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.2345 days (HL = 0.05828 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.312 (BCF = 2.051)
   Log BAF Arnot-Gobas method (upper trophic) = 0.312 (BAF = 2.051)
       log Kow used: 1.21 (expkow database)
 
 Volatilization from Water:
    Henry LC:  2.15E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 3.359E+005  hours   (1.4E+004 days)
    Half-Life from Model Lake : 3.664E+006  hours   (1.527E+005 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.0439          9.39         1000       
   Water     30.9            360          1000       
   Soil      69              720          1000       
   Sediment  0.0696          3.24e+003    0          
     Persistence Time: 623 hr