CAS Number: 28772-56-7
SMILES : c1cc(Br)ccc1c(cc2)ccc2C(O)CC(c3ccccc3)C4=C(O)c5ccccc5OC4(=O)
CHEM   : Bromadiolone
MOL FOR: C30 H23 Br1 O4 
MOL WT : 527.42
------------------------------ EPI SUMMARY (v4.11) --------------------------
 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) =  7.02
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  705.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-019  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.8E-017  (Modified Grain method)
    MP  (exp database):  205 deg C
    VP  (exp database):  1.50E-08 mm Hg (2.00E-006 Pa) at 20 deg C
    Subcooled liquid VP: 9.04E-007 mm Hg (20 deg C, exp database VP )
                       : 0.000121 Pa  (20 deg C, exp database VP )
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.001558
       log Kow used: 7.02 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  19 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00014156 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Esters
       Benzyl Alcohols
       Vinyl/Allyl Alcohols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.06E-014  atm-m3/mole  (4.11E-009 Pa-m3/mole)
   Group Method:   Incomplete
   Exper Database: 5.48E-10  atm-m3/mole  (5.55E-005 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:  6.013E-017 atm-m3/mole  (6.093E-012 Pa-m3/mole)
      VP:   1.35E-019 mm Hg (source: MPBPVP)
      WS:   0.00156 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.02  (KowWin est)
  Log Kaw used:  -7.650  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  14.670
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0605
   Biowin2 (Non-Linear Model)     :   0.9264
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3050  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3575  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1455
   Biowin6 (MITI Non-Linear Model):   0.0230
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1530
 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):  0.000121 Pa (9.04E-007 mm Hg)
  Log Koa (Koawin est  ): 14.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0249 
       Octanol/air (Koa) model:  115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.473 
       Mackay model           :  0.666 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.4217 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.090 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi):
      0.57 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  3.414E+005  L/kg (MCI method)
      Log Koc:  5.533       (MCI method)
      Koc    :  8310  L/kg (Kow method)
      Log Koc:  3.920       (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 = 3.858 (BCF = 7213 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.2373 days (HL = 1.727 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.349 (BCF = 223.5)
   Log BAF Arnot-Gobas method (upper trophic) = 2.708 (BAF = 510.8)
       log Kow used: 7.02 (estimated)
 
 Volatilization from Water:
    Henry LC:  5.48E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 2.454E+006  hours   (1.022E+005 days)
    Half-Life from Model Lake : 2.677E+007  hours   (1.115E+006 days)
 
 Removal In Wastewater Treatment:
    Total removal:              93.85  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  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       0.0274          1.36         1000       
   Water     5.35            900          1000       
   Soil      41              1.8e+003     1000       
   Sediment  53.6            8.1e+003     0          
     Persistence Time: 2.21e+003 hr