ChemSpider 2D Image | BIS(3,5,5-TRIMETHYLHEXYL) PHTHALATE | C26H42O4

BIS(3,5,5-TRIMETHYLHEXYL) PHTHALATE

  • Molecular FormulaC26H42O4
  • Average mass418.609 Da
  • Monoisotopic mass418.308319 Da
  • ChemSpider ID31580

More details:

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

1,2-Benzenedicarboxylic acid, bis(3,5,5-trimethylhexyl) ester [ACD/Index Name]
14103-61-8 [RN]
237-954-4 [EINECS]
Bis-(3,5,5-trimethylhexyl) phthalate
BIS(3,5,5-TRIMETHYLHEXYL) PHTHALATE [ACD/IUPAC Name]
bis(3,5,5-trimethylhexyl) phthalate|BIS-(3,5,5-TRIMETHYLHEXYL) PHTHALATE
Bis(3,5,5-trimethylhexyl)-phthalat [German] [ACD/IUPAC Name]
MFCD00026335 [MDL number]
Phtalate de bis(3,5,5-triméthylhexyle) [French] [ACD/IUPAC Name]
[20548-62-3] [RN]
More...

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

19ND350H65 [DBID]
UNII:19ND350H65 [DBID]
CCRIS 6195 [DBID]
Enj 2065 [DBID]
HSDB 4491 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Plasticizer; Aromatic Hydrocarbon; Phthalate; Ether; Ester; Food Toxin; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D3648
  • Gas Chromatography

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

Density: 1.0±0.1 g/cm3
Boiling Point: 463.3±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 214.9±19.6 °C
Index of Refraction: 1.487
Molar Refractivity: 123.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 9.04
ACD/LogD (pH 5.5): 8.09
ACD/BCF (pH 5.5): 822059.31
ACD/KOC (pH 5.5): 596289.13
ACD/LogD (pH 7.4): 8.09
ACD/BCF (pH 7.4): 822059.31
ACD/KOC (pH 7.4): 596289.13
Polar Surface Area: 53 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 430.2±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) =  9.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.2E-007  (Modified Grain method)
    Subcooled liquid VP: 3.21E-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):  3.586e-005
       log Kow used: 9.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00069953 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-005  atm-m3/mole
   Group Method:   2.94E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.260E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.15  (KowWin est)
  Log Kaw used:  -3.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5288
   Biowin2 (Non-Linear Model)     :   0.8553
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1303  (months      )
   Biowin4 (Primary Survey Model) :   3.3948  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5208
   Biowin6 (MITI Non-Linear Model):   0.2982
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6827
 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):  0.000428 Pa (3.21E-006 mm Hg)
  Log Koa (Koawin est  ): 12.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00701 
       Octanol/air (Koa) model:  0.407 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.202 
       Mackay model           :  0.359 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.6792 E-12 cm3/molecule-sec
      Half-Life =     0.641 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.695 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.281 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.158E+005
      Log Koc:  5.334 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.408E-002  L/mol-sec
  Kb Half-Life at pH 8:     125.185  days   
  Kb Half-Life at pH 7:       3.427  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.862 (BCF = 72.78)
       log Kow used: 9.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      42.83  hours   (1.785 days)
    Half-Life from Model Lake :      638.8  hours   (26.62 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.111           15.4         1000       
   Water     1.36            1.44e+003    1000       
   Soil      31.2            2.88e+003    1000       
   Sediment  67.4            1.3e+004     0          
     Persistence Time: 4.86e+003 hr

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