ChemSpider 2D Image | Bis(2-ethylbutyl) phthalate | C20H30O4

Bis(2-ethylbutyl) phthalate

  • Molecular FormulaC20H30O4
  • Average mass334.450 Da
  • Monoisotopic mass334.214417 Da
  • ChemSpider ID73742

More details:

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

1,2-Benzenedicarboxylic acid, bis(2-ethylbutyl) ester [ACD/Index Name]
1,2-Benzenedicarboxylic acid, bis(2-ethylbutyl) ester (9CI)
230-741-7 [EINECS]
7299-89-0 [RN]
bis(2-ethylbutyl) benzene-1,2-dicarboxylate
Bis(2-ethylbutyl) phthalate [ACD/IUPAC Name]
Bis(2-ethylbutyl)-phthalat [German] [ACD/IUPAC Name]
Bis(2-ethyl-n-butyl) phthalate
Phtalate de bis(2-éthylbutyle) [French] [ACD/IUPAC Name]
Phthalic acid, bis(2-ethylbutyl) ester
More...

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

Q298IR7BMM [DBID]
AI3-04276 [DBID]
NSC 15317 [DBID]
NSC15317 [DBID]
UNII:Q298IR7BMM [DBID]
UNII-Q298IR7BMM [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      2306 (estimated with error: 47) NIST Spectra mainlib_356904, replib_15517

    • Retention Index (Linear):

      2279 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 60 C; End T: 270 C; End time: 15 min; CAS no: 7299890; Active phase: 5 % Phenyl methyl siloxane; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zaikin, V.G., Personal Communication: Retention indices measured during the period 2008 to 2009, 2009.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 341.5±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.5±3.0 kJ/mol
Flash Point: 180.0±8.5 °C
Index of Refraction: 1.492
Molar Refractivity: 96.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.58
ACD/LogD (pH 5.5): 5.93
ACD/BCF (pH 5.5): 18811.32
ACD/KOC (pH 5.5): 39922.33
ACD/LogD (pH 7.4): 5.93
ACD/BCF (pH 7.4): 18811.32
ACD/KOC (pH 7.4): 39922.33
Polar Surface Area: 53 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 331.0±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) =  6.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.28E-005  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.02492
       log Kow used: 6.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15386 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-006  atm-m3/mole
   Group Method:   2.56E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.558E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.43  (KowWin est)
  Log Kaw used:  -3.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9367
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7405  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8231  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6343
   Biowin6 (MITI Non-Linear Model):   0.6678
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3040
 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):  0.00571 Pa (4.28E-005 mm Hg)
  Log Koa (Koawin est  ): 10.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000526 
       Octanol/air (Koa) model:  0.00426 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0186 
       Mackay model           :  0.0404 
       Octanol/air (Koa) model:  0.254 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.3032 E-12 cm3/molecule-sec
      Half-Life =     0.656 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.873 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0295 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.43E+004
      Log Koc:  4.155 

 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 = 4.249 (BCF = 1.775e+004)
       log Kow used: 6.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      420.1  hours   (17.51 days)
    Half-Life from Model Lake :       4737  hours   (197.4 days)

 Removal In Wastewater Treatment:
    Total removal:              93.33  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.55  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       0.21            15.7         1000       
   Water     2.78            900          1000       
   Soil      31.3            1.8e+003     1000       
   Sediment  65.7            8.1e+003     0          
     Persistence Time: 2.84e+003 hr

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