CAS Number: 546-43-0
SMILES : C1CC(C)C2=CC3C(=C)C(=O)OC3CC2(C)C1
CHEM   : Alantolactone
MOL FOR: C15 H20 O2 
MOL WT : 232.33
------------------------------ 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) =  3.27
    Log Kow (Exper. database match) =  3.38
       Exper. Ref:  SANGSTER (1993)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  343.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00239  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.319  (Modified Grain method)
    MP  (exp database):  76 deg C
    BP  (exp database):  275 deg C
    Subcooled liquid VP: 0.00728 mm Hg (25 deg C, Mod-Grain method)
                       : 0.971 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  38.39
       log Kow used: 3.38 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0873 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Acrylates
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.19E-004  atm-m3/mole  (2.22E+001 Pa-m3/mole)
   Group Method:   Incomplete
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  1.903E-005 atm-m3/mole  (1.928E+000 Pa-m3/mole)
      VP:   0.00239 mm Hg (source: MPBPVP)
      WS:   38.4 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (exp database)
  Log Kaw used:  -2.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.428
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6272
   Biowin2 (Non-Linear Model)     :   0.8876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6139  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5881  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5680
   Biowin6 (MITI Non-Linear Model):   0.3421
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0677
 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):  0.971 Pa (0.00728 mm Hg)
  Log Koa (Koawin est  ): 5.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09E-006 
       Octanol/air (Koa) model:  6.58E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000112 
       Mackay model           :  0.000247 
       Octanol/air (Koa) model:  5.26E-006 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.7956 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.090 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 Hrs
   Fraction sorbed to airborne particulates (phi):
      0.000179 (Junge-Pankow, Mackay avg)
      5.26E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  3012  L/kg (MCI method)
      Log Koc:  3.479       (MCI method)
      Koc    :  535.9  L/kg (Kow method)
      Log Koc:  2.729       (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 v3.01):
   Log BCF from regression-based method = 1.897 (BCF = 78.91 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.2957 days (HL = 0.5061 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.062 (BCF = 115.3)
   Log BAF Arnot-Gobas method (upper trophic) = 2.062 (BAF = 115.3)
       log Kow used: 3.38 (expkow database)
 
 Volatilization from Water:
    Henry LC:  0.000219 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5.63  hours
    Half-Life from Model Lake :      189.2  hours   (7.885 days)
 
 Removal In Wastewater Treatment:
    Total removal:              18.69  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.93  percent
    Total to Air:                8.60  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0912          1.3          1000       
   Water     11.8            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  2.03            8.1e+003     0          
     Persistence Time: 964 hr