ChemSpider 2D Image | Bis(7,7-dimethyloctyl) phthalate | C28H46O4

Bis(7,7-dimethyloctyl) phthalate

  • Molecular FormulaC28H46O4
  • Average mass446.662 Da
  • Monoisotopic mass446.339600 Da
  • ChemSpider ID17215447

More details:

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

1,2-Benzenedicarboxylic acid, bis(7,7-dimethyloctyl) ester [ACD/Index Name]
1,2-Benzenedicarboxylic acid, diisodecyl ester
247-977-1 [EINECS]
26761-40-0 [RN]
bis(7,7-dimethyloctyl) benzene-1,2-dicarboxylate
Bis(7,7-dimethyloctyl) phthalate [ACD/IUPAC Name]
Bis(7,7-dimethyloctyl)-phthalat [German] [ACD/IUPAC Name]
Phtalate de bis(7,7-diméthyloctyle) [French] [ACD/IUPAC Name]
Diisodecyl phthalate [Wiki]
Di-''isodecyl'' phthalate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 496.0±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 231.6±19.6 °C
Index of Refraction: 1.488
Molar Refractivity: 133.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 10.47
ACD/LogD (pH 5.5): 9.47
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3366822.75
ACD/LogD (pH 7.4): 9.47
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3366822.75
Polar Surface Area: 53 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 462.4±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) =  10.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-008  (Modified Grain method)
    Subcooled liquid VP: 3.87E-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):  2.595e-006
       log Kow used: 10.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.241e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-005  atm-m3/mole
   Group Method:   4.06E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.889E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.28  (KowWin est)
  Log Kaw used:  -2.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5154
   Biowin2 (Non-Linear Model)     :   0.7987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0683  (months      )
   Biowin4 (Primary Survey Model) :   3.3543  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8343
   Biowin6 (MITI Non-Linear Model):   0.7450
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0359
 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):  5.16E-005 Pa (3.87E-007 mm Hg)
  Log Koa (Koawin est  ): 13.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0581 
       Octanol/air (Koa) model:  3.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.677 
       Mackay model           :  0.823 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.9528 E-12 cm3/molecule-sec
      Half-Life =     0.564 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.772 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.75 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.518E+005
      Log Koc:  5.979 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 10.28 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      32.63  hours   (1.36 days)
    Half-Life from Model Lake :      533.2  hours   (22.22 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  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       0.0792          13.5         1000       
   Water     1.32            1.44e+003    1000       
   Soil      33.5            2.88e+003    1000       
   Sediment  65.1            1.3e+004     0          
     Persistence Time: 5.09e+003 hr

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