ChemSpider 2D Image | Decyl hexyl phthalate | C24H38O4

Decyl hexyl phthalate

  • Molecular FormulaC24H38O4
  • Average mass390.556 Da
  • Monoisotopic mass390.277008 Da
  • ChemSpider ID30643

More details:

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

1,2-Benzenedicarboxylic acid, decyl hexyl ester [ACD/Index Name]
247-210-0 [EINECS]
272-013-1 [EINECS]
68648-93-1 [RN]
decyl hexyl benzene-1,2-dicarboxylate
Decyl hexyl phthalate [ACD/IUPAC Name]
Decyl-hexyl-phthalat [German] [ACD/IUPAC Name]
O2-decyl O1-hexyl benzene-1,2-dicarboxylate
Phtalate de décyle et d'hexyle [French] [ACD/IUPAC Name]
1,2-Benzenedicarboxylic acid, mixed decyl and hexyl and octyl diesters
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 416.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 222.3±9.3 °C
Index of Refraction: 1.490
Molar Refractivity: 114.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 9.08
ACD/LogD (pH 5.5): 8.88
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1615423.13
ACD/LogD (pH 7.4): 8.88
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1615423.13
Polar Surface Area: 53 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 396.3±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) =  8.54
    Log Kow (Exper. database match) =  8.10
       Exper. Ref:  Ellington,JJ & Floyd,TL (1996)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-006  (Modified Grain method)
    MP  (exp database):  -4 deg C
    BP  (exp database):  220-248 @ 4 mm Hg deg C
    VP  (exp database):  1.00E-07 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0004236
       log Kow used: 8.10 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.02 mg/L (25 deg C)
        Exper. Ref:  DEFOE,DL ET AL. (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00045488 mg/L
    Wat Sol (Exper. database match) =  0.02
       Exper. Ref:  DEFOE,DL ET AL. (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-005  atm-m3/mole
   Group Method:   7.05E-006  atm-m3/mole
   Exper Database: 2.57E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.759E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.10  (exp database)
  Log Kaw used:  -3.979  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  12.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1268
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2132  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2803  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9632
   Biowin6 (MITI Non-Linear Model):   0.9355
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3673
 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):  1.33E-005 Pa (1E-007 mm Hg)
  Log Koa (Koawin est  ): 12.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.225 
       Octanol/air (Koa) model:  0.294 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.89 
       Mackay model           :  0.947 
       Octanol/air (Koa) model:  0.959 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.5814 E-12 cm3/molecule-sec
      Half-Life =     0.520 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.236 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.919 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.955E+005
      Log Koc:  5.291 

 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 = 1.803 (BCF = 63.53)
       log Kow used: 8.10 (expkow database)

 Volatilization from Water:
    Henry LC:  2.57E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      452.2  hours   (18.84 days)
    Half-Life from Model Lake :       5099  hours   (212.5 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.372           12.5         1000       
   Water     3.72            360          1000       
   Soil      28.9            720          1000       
   Sediment  67              3.24e+003    0          
     Persistence Time: 1.27e+003 hr

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