ChemSpider 2D Image | Hexyl octyl phthalate | C22H34O4

Hexyl octyl phthalate

  • Molecular FormulaC22H34O4
  • Average mass362.503 Da
  • Monoisotopic mass362.245697 Da
  • ChemSpider ID101053

More details:






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

1,2-Benzenedicarboxylic acid, hexyl octyl ester [ACD/Index Name]
1-Hexyl 2-octyl 1,2-benzenedicarboxylate
263-255-9 [EINECS]
61827-62-1 [RN]
hexyl octyl benzene-1,2-dicarboxylate
Hexyl octyl phthalate [ACD/IUPAC Name]
Hexyl-octyl-phthalat [German] [ACD/IUPAC Name]
Phtalate d'hexyle et d'octyle [French] [ACD/IUPAC Name]
Phthalic acid, hexyl octyl ester
1,2-BENZENEDICARBOXYLIC ACID HEXYL OCTYL ESTER
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 396.9±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 211.3±8.5 °C
Index of Refraction: 1.492
Molar Refractivity: 105.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 8.01
ACD/LogD (pH 5.5): 8.10
ACD/BCF (pH 5.5): 844907.81
ACD/KOC (pH 5.5): 608106.19
ACD/LogD (pH 7.4): 8.10
ACD/BCF (pH 7.4): 844907.81
ACD/KOC (pH 7.4): 608106.19
Polar Surface Area: 53 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 363.3±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) =  7.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-006  (Modified Grain method)
    Subcooled liquid VP: 5.39E-006 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):  0.001832
       log Kow used: 7.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0050069 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-006  atm-m3/mole
   Group Method:   3.54E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.390E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.56  (KowWin est)
  Log Kaw used:  -3.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1402
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2752  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3208  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9478
   Biowin6 (MITI Non-Linear Model):   0.9325
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3153
 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):  0.000719 Pa (5.39E-006 mm Hg)
  Log Koa (Koawin est  ): 11.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00417 
       Octanol/air (Koa) model:  0.0325 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.131 
       Mackay model           :  0.25 
       Octanol/air (Koa) model:  0.722 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7553 E-12 cm3/molecule-sec
      Half-Life =     0.602 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.229 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.191 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.747E+004
      Log Koc:  4.759 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.631E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.212  days   
  Kb Half-Life at pH 7:       4.742  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.547 (BCF = 352.7)
       log Kow used: 7.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      316.8  hours   (13.2 days)
    Half-Life from Model Lake :       3616  hours   (150.7 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.769           14.5         1000       
   Water     5.76            208          1000       
   Soil      31.1            416          1000       
   Sediment  62.3            1.87e+003    0          
     Persistence Time: 687 hr




                    

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