ChemSpider 2D Image | Bis(2-ethylnonyl) phthalate | C30H50O4

Bis(2-ethylnonyl) phthalate

  • Molecular FormulaC30H50O4
  • Average mass474.716 Da
  • Monoisotopic mass474.370911 Da
  • ChemSpider ID2287739

More details:






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

1,2-Benzenedicarboxylic acid, bis(2-ethylnonyl) ester [ACD/Index Name]
1,2-Bis(2-ethylnonyl) 1,2-benzenedicarboxylate
288-641-4 [EINECS]
85851-82-7 [RN]
Bis(2-ethylnonyl) phthalate [ACD/IUPAC Name]
Bis(2-ethylnonyl)-phthalat [German] [ACD/IUPAC Name]
Phtalate de bis(2-éthylnonyle) [French] [ACD/IUPAC Name]
1,2-BIS(2-ETHYLNONYL) PHTHALATE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 445.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 238.7±9.3 °C
Index of Refraction: 1.486
Molar Refractivity: 142.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 1
ACD/LogP: 11.90
ACD/LogD (pH 5.5): 10.99
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.99
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 53 Å2
Polarizability: 56.4±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 496.1±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) =  11.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.75E-009  (Modified Grain method)
    Subcooled liquid VP: 5.99E-008 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):  2.155e-007
       log Kow used: 11.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.3117e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.46E-005  atm-m3/mole
   Group Method:   8.10E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.667E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.34  (KowWin est)
  Log Kaw used:  -2.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0868
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0272  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1589  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7111
   Biowin6 (MITI Non-Linear Model):   0.7199
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0715
 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):  7.99E-006 Pa (5.99E-008 mm Hg)
  Log Koa (Koawin est  ): 13.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.376 
       Octanol/air (Koa) model:  20.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.4337 E-12 cm3/molecule-sec
      Half-Life =     0.351 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.217 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.512E+006
      Log Koc:  6.814 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.117E-002  L/mol-sec
  Kb Half-Life at pH 8:     194.873  days   
  Kb Half-Life at pH 7:       5.335  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 11.34 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      17.97  hours
    Half-Life from Model Lake :      378.8  hours   (15.78 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       0.208           8.44         1000       
   Water     3.56            360          1000       
   Soil      31.4            720          1000       
   Sediment  64.8            3.24e+003    0          
     Persistence Time: 1.33e+003 hr




                    

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