CAS Num: 008023-83-4
SMILES : c1c(O)ccc(CCC)c1
CHEM   : Oils, castoreum
MOL FOR: C9 H12 O1 
MOL WT : 136.20
------------------------------ 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) =  3.04
    Log Kow (Exper. database match) =  3.20
       Exper. Ref:  SANGSTER (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  229.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0309  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  4.13  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  22 deg C
    BP  (exp database):  232.6 deg C
    VP  (exp database):  3.75E-02 mm Hg (5.00E+000 Pa) at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  610.7
       log Kow used: 3.20 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1280 mg/L (25 deg C)
        Exper. Ref:  SHIU,WY ET AL. (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1669.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.09E-006  atm-m3/mole  (1.10E-001 Pa-m3/mole)
   Group Method:   1.54E-006  atm-m3/mole  (1.56E-001 Pa-m3/mole)
   Exper Database: 1.14E-06  atm-m3/mole  (1.16E-001 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:  9.068E-006 atm-m3/mole  (9.188E-001 Pa-m3/mole)
      VP:   0.0309 mm Hg (source: MPBPVP)
      WS:   611 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (exp database)
  Log Kaw used:  -4.332  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8532
   Biowin2 (Non-Linear Model)     :   0.9283
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8797  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6224  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3982
   Biowin6 (MITI Non-Linear Model):   0.4718
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3597
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5 Pa (0.0375 mm Hg)
  Log Koa (Koawin est  ): 7.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6E-007 
       Octanol/air (Koa) model:  8.36E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.17E-005 
       Mackay model           :  4.8E-005 
       Octanol/air (Koa) model:  0.000668 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.2081 E-12 cm3/molecule-sec
      Half-Life =     0.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.971 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      3.48E-005 (Junge-Pankow, Mackay avg)
      0.000668 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1044  L/kg (MCI method)
      Log Koc:  3.019       (MCI method)
      Koc    :  727.7  L/kg (Kow method)
      Log Koc:  2.862       (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 = 1.778 (BCF = 60.03 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.6269 days (HL = 0.2361 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.790 (BCF = 61.66)
   Log BAF Arnot-Gobas method (upper trophic) = 1.790 (BAF = 61.66)
       log Kow used: 3.20 (expkow database)

 Volatilization from Water:
    Henry LC:  1.14E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      600.6  hours   (25.02 days)
    Half-Life from Model Lake :       6649  hours   (277.1 days)

 Removal In Wastewater Treatment:
    Total removal:               7.86  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.65  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.552           5.94         1000       
   Water     24.5            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.899           3.24e+003    0          
     Persistence Time: 470 hr