CAS Number: 484-12-8
SMILES : COc1ccc2C=CC(=O)Oc2c1CC=C(C)C
CHEM   : Osthole
MOL FOR: C15 H16 O3 
MOL WT : 244.29
------------------------------ 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) =  3.95
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  380.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.9E-006  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.00092  (Modified Grain method)
    MP  (exp database):  83.5 deg C
    Subcooled liquid VP: 2.5E-005 mm Hg (25 deg C, Mod-Grain method)
                       : 0.00334 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  10.84
       log Kow used: 3.95 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  12 mg/L (30 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1693 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Acrylates
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.46E-006  atm-m3/mole  (1.48E-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:  2.046E-007 atm-m3/mole  (2.073E-002 Pa-m3/mole)
      VP:   6.9E-006 mm Hg (source: MPBPVP)
      WS:   10.8 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -4.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.174
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9920
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6666  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7328  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5049
   Biowin6 (MITI Non-Linear Model):   0.3779
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4140
 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):  0.00333 Pa (2.5E-005 mm Hg)
  Log Koa (Koawin est  ): 8.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0009 
       Octanol/air (Koa) model:  3.66E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0315 
       Mackay model           :  0.0672 
       Octanol/air (Koa) model:  0.00292 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.6183 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.022 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    45.099998 E-17 cm3/molecule-sec
      Half-Life =     0.025 Days (at 7E11 mol/cm3)
      Half-Life =     36.591 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.0493 (Junge-Pankow, Mackay avg)
      0.00292 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1300  L/kg (MCI method)
      Log Koc:  3.114       (MCI method)
      Koc    :  1260  L/kg (Kow method)
      Log Koc:  3.100       (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 = 2.271 (BCF = 186.6 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.3045 days (HL = 0.496 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.234 (BCF = 171.5)
   Log BAF Arnot-Gobas method (upper trophic) = 2.234 (BAF = 171.5)
       log Kow used: 3.95 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.46E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      628.4  hours   (26.18 days)
    Half-Life from Model Lake :       6986  hours   (291.1 days)
 
 Removal In Wastewater Treatment:
    Total removal:              27.88  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.52  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       0.0216          0.47         1000       
   Water     18.1            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  1.31            8.1e+003     0          
     Persistence Time: 1.05e+003 hr