CAS Number: 1740-19-8
SMILES : O=C(O)C(C(C(c(c(cc(c1)C(C)C)C2)c1)(CC3)C)C2)(C3)C
CHEM   : 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dim
         ethyl-7-(1-methylethyl)-,  1R-(1.alpha.,4a.beta.,
MOL FOR: C20 H28 O2 
MOL WT : 300.44
------------------------------ EPI SUMMARY (v4.10) --------------------------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Water Solubility (mg/L):   ------
 Physical Property Inputs:
    Vapor Pressure (mm Hg) :   ------
    Melting Point (deg C)  :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  6.52
    Log Kow (Exper. database match) =  4.80
       Exper. Ref:  KUKKONEN,J & OIKARI,A (1991)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  403.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-007  (Modified Grain method)
    VP (Pa, 25 deg C) :  3.84E-005  (Modified Grain method)
    Subcooled liquid VP: 6.93E-006 mm Hg (25 deg C, Mod-Grain method)
                       : 0.000924 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  2.412
       log Kow used: 4.80 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6.6 mg/L ( deg C)
        Exper. Ref:  KUKKONEN,J & OIKARI,A (1991)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13468 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Rosins  -acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.78E-007  atm-m3/mole  (1.80E-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:  4.720E-008 atm-m3/mole  (4.783E-003 Pa-m3/mole)
      VP:   2.88E-007 mm Hg (source: MPBPVP)
      WS:   2.41 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (exp database)
  Log Kaw used:  -5.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.938
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4187
   Biowin2 (Non-Linear Model)     :   0.0518
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3259  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3559  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1869
   Biowin6 (MITI Non-Linear Model):   0.0561
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8939
 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):  0.000924 Pa (6.93E-006 mm Hg)
  Log Koa (Koawin est  ): 9.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00325 
       Octanol/air (Koa) model:  0.00213 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.105 
       Mackay model           :  0.206 
       Octanol/air (Koa) model:  0.145 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.3301 E-12 cm3/molecule-sec
      Half-Life =     0.391 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.696 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.156 (Junge-Pankow, Mackay avg)
      0.145 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2.176E+004  L/kg (MCI method)
      Log Koc:  4.338       (MCI method)
      Koc    :  646.8  L/kg (Kow method)
      Log Koc:  2.811       (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.7548 days (HL = 5.686 days)
   Log BCF Arnot-Gobas method (upper trophic) = 3.223 (BCF = 1672)
   Log BAF Arnot-Gobas method (upper trophic) = 3.261 (BAF = 1824)
       log Kow used: 4.80 (expkow database)
 
 Volatilization from Water:
    Henry LC:  1.78E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5703  hours   (237.6 days)
    Half-Life from Model Lake : 6.236E+004  hours   (2598 days)
 
 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       0.237           9.39         1000       
   Water     12.8            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  15.9            8.1e+003     0          
     Persistence Time: 1.4e+003 hr