CAS Num: 000066-97-7
SMILES : O=C1C=Cc2cc3ccoc3cc2O1
CHEM   : Psoralen
MOL FOR: C11 H6 O3 
MOL WT : 186.17
------------------------------ 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) =  2.06
    Log Kow (Exper. database match) =  1.67
       Exper. Ref:  (IN PRESS)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  348.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.35E-006  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.000714  (Modified Grain method)
    MP  (exp database):  163-164 deg C
    Subcooled liquid VP: 0.00014 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0187 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1925
       log Kow used: 1.67 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  169.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.77E-007  atm-m3/mole  (6.86E-002 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:  6.808E-010 atm-m3/mole  (6.898E-005 Pa-m3/mole)
      VP:   5.35E-006 mm Hg (source: MPBPVP)
      WS:   1.93E+003 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (exp database)
  Log Kaw used:  -4.558  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8331
   Biowin2 (Non-Linear Model)     :   0.9884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9280  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8081  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5473
   Biowin6 (MITI Non-Linear Model):   0.5337
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4792
 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):  0.0187 Pa (0.00014 mm Hg)
  Log Koa (Koawin est  ): 6.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000161 
       Octanol/air (Koa) model:  4.15E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00577 
       Mackay model           :  0.0127 
       Octanol/air (Koa) model:  3.32E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.8017 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.070 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi):
      0.00923 (Junge-Pankow, Mackay avg)
      3.32E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  726.9  L/kg (MCI method)
      Log Koc:  2.861       (MCI method)
      Koc    :  60.71  L/kg (Kow method)
      Log Koc:  1.783       (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 = 0.769 (BCF = 5.873 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.2858 days (HL = 0.05179 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.582 (BCF = 3.821)
   Log BAF Arnot-Gobas method (upper trophic) = 0.582 (BAF = 3.821)
       log Kow used: 1.67 (expkow database)

 Volatilization from Water:
    Henry LC:  6.77E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1181  hours   (49.22 days)
    Half-Life from Model Lake :   1.3E+004  hours   (541.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.395           4.18         1000       
   Water     24.7            360          1000       
   Soil      74.3            720          1000       
   Sediment  0.663           3.24e+003    0          
     Persistence Time: 469 hr