CAS Number: 484-20-8
SMILES : o(cc1)c(cc(OC(=O)C=2)c3C2)c1c3OC
CHEM   : Bergapten(e)
MOL FOR: C12 H8 O4 
MOL WT : 216.19
------------------------------ 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) =  2.14
    Log Kow (Exper. database match) =  1.93
       Exper. Ref:  (IN PRESS)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  372.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.54E-007  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.000101  (Modified Grain method)
    MP  (exp database):  188 deg C
    Subcooled liquid VP: 3.83E-005 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0051 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  810.5
       log Kow used: 1.93 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  92.623 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Acrylates
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.00E-008  atm-m3/mole  (4.06E-003 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:  2.646E-010 atm-m3/mole  (2.681E-005 Pa-m3/mole)
      VP:   7.54E-007 mm Hg (source: MPBPVP)
      WS:   811 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (exp database)
  Log Kaw used:  -5.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.716
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9507
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8035  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8419  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6454
   Biowin6 (MITI Non-Linear Model):   0.6201
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6730
 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):  0.00511 Pa (3.83E-005 mm Hg)
  Log Koa (Koawin est  ): 7.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000587 
       Octanol/air (Koa) model:  1.28E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0208 
       Mackay model           :  0.0449 
       Octanol/air (Koa) model:  0.00102 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.3808 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.207 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):
      0.0328 (Junge-Pankow, Mackay avg)
      0.00102 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  485  L/kg (MCI method)
      Log Koc:  2.686       (MCI method)
      Koc    :  96.15  L/kg (Kow method)
      Log Koc:  1.983       (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 = 0.940 (BCF = 8.718 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.3735 days (HL = 0.04231 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.719 (BCF = 5.241)
   Log BAF Arnot-Gobas method (upper trophic) = 0.719 (BAF = 5.241)
       log Kow used: 1.93 (expkow database)
 
 Volatilization from Water:
    Henry LC:  4E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.152E+004  hours   (896.8 days)
    Half-Life from Model Lake : 2.349E+005  hours   (9788 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       0.161           2.04         1000       
   Water     23.4            360          1000       
   Soil      75.9            720          1000       
   Sediment  0.45            3.24e+003    0          
     Persistence Time: 504 hr