ChemSpider 2D Image | Bis(2-ethylhexyl) phenyl phosphate | C22H39O4P

Bis(2-ethylhexyl) phenyl phosphate

  • Molecular FormulaC22H39O4P
  • Average mass398.516 Da
  • Monoisotopic mass398.258606 Da
  • ChemSpider ID77571

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

240-424-5 [EINECS]
4Y2&1OPO&OR&O1Y4&2 [WLN]
Bis(2-ethylhexyl) phenyl phosphate [ACD/IUPAC Name]
Bis(2-ethylhexyl)-phenylphosphat [German] [ACD/IUPAC Name]
Phosphate de bis(2-éthylhexyle) et de phényle [French] [ACD/IUPAC Name]
Phosphoric acid, bis(2-ethylhexyl) phenyl ester [ACD/Index Name]
16368-97-1 [RN]
4-06-00-00712 [Beilstein]
Bis-(2-ethylhexyl)-phenyl phosphate
DAFF
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-16977 [DBID]
BRN 2012463 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 442.9±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 235.0±41.6 °C
Index of Refraction: 1.477
Molar Refractivity: 112.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 8.29
ACD/LogD (pH 5.5): 7.33
ACD/BCF (pH 5.5): 220510.89
ACD/KOC (pH 5.5): 232489.11
ACD/LogD (pH 7.4): 7.33
ACD/BCF (pH 7.4): 220510.89
ACD/KOC (pH 7.4): 232489.11
Polar Surface Area: 55 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 398.7±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-007  (Modified Grain method)
    Subcooled liquid VP: 6.68E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0005669
       log Kow used: 7.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0072031 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.87E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.572E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.89  (KowWin est)
  Log Kaw used:  -3.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.591
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2167
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0909  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2811  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1168
   Biowin6 (MITI Non-Linear Model):   0.0442
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0786
 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):  8.91E-005 Pa (6.68E-007 mm Hg)
  Log Koa (Koawin est  ): 11.591
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0337 
       Octanol/air (Koa) model:  0.0957 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.549 
       Mackay model           :  0.729 
       Octanol/air (Koa) model:  0.884 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.8525 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.864 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.639 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.912E+004
      Log Koc:  4.691 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.305 (BCF = 20.18)
       log Kow used: 7.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.87E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        242  hours   (10.08 days)
    Half-Life from Model Lake :       2808  hours   (117 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.123           3.73         1000       
   Water     3.74            360          1000       
   Soil      29.3            720          1000       
   Sediment  66.8            3.24e+003    0          
     Persistence Time: 1.27e+003 hr

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