ChemSpider 2D Image | Diisodecyl phthalate | C28H46O4

Diisodecyl phthalate

  • Molecular FormulaC28H46O4
  • Average mass446.662 Da
  • Monoisotopic mass446.339600 Da
  • ChemSpider ID30996

More details:

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

1,2-Benzenedicarboxylic acid 1,2-bis(8-methylnonyl) ester
1,2-Benzenedicarboxylic acid diisodecyl ester
1,2-Benzenedicarboxylic acid, bis(8-methylnonyl) ester [ACD/Index Name]
201-884-2 [EINECS]
26761-40-0 [RN]
271-091-4 [EINECS]
bis(8-methylnonyl) benzene-1,2-dicarboxylate
Bis(8-methylnonyl) phthalate [ACD/IUPAC Name]
Bis(8-methylnonyl)-phthalat [German] [ACD/IUPAC Name]
Diisodecyl phthalate [Wiki]
More...

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

2171889 [DBID]
80135_FLUKA [DBID]
BRN 2171889 [DBID]
C14578 [DBID]
CCRIS 6194 [DBID]
HSDB 930 [DBID]
PX 120 [DBID]
Sicol 184 [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: 425.8±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 227.6±9.3 °C
Index of Refraction: 1.487
Molar Refractivity: 133.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 1
ACD/LogP: 10.83
ACD/LogD (pH 5.5): 9.48
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3406295.75
ACD/LogD (pH 7.4): 9.48
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3406295.75
Polar Surface Area: 53 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 463.1±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) =  10.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-007  (Modified Grain method)
    MP  (exp database):  -45.6 deg C
    VP  (exp database):  5.28E-07 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.239e-006
       log Kow used: 10.36 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.28 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.039e-005 mg/L
    Wat Sol (Exper. database match) =  0.28
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 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
   Exper Database: 1.11E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.011E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.36  (KowWin est)
  Log Kaw used:  -4.343  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  14.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8833
   Biowin2 (Non-Linear Model)     :   0.9920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4925  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6612  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6957
   Biowin6 (MITI Non-Linear Model):   0.7098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5119
 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):  7.04E-005 Pa (5.28E-007 mm Hg)
  Log Koa (Koawin est  ): 14.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0426 
       Octanol/air (Koa) model:  124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.606 
       Mackay model           :  0.773 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.2168 E-12 cm3/molecule-sec
      Half-Life =     0.408 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.896 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.69 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.589E+006
      Log Koc:  6.201 

 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: 10.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       1117  hours   (46.54 days)
    Half-Life from Model Lake : 1.236E+004  hours   (515.1 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       0.109           9.79         1000       
   Water     1.85            900          1000       
   Soil      30              1.8e+003     1000       
   Sediment  68              8.1e+003     0          
     Persistence Time: 3.24e+003 hr

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