ChemSpider 2D Image | 2-ETHYLHEXYL BUTYL PHTHALATE | C20H30O4

2-ETHYLHEXYL BUTYL PHTHALATE

  • Molecular FormulaC20H30O4
  • Average mass334.450 Da
  • Monoisotopic mass334.214417 Da
  • ChemSpider ID6559

More details:

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

1,2-Benzenedicarboxylic acid, butyl 2-ethylhexyl ester [ACD/Index Name]
201-623-2 [EINECS]
2-ETHYLHEXYL BUTYL PHTHALATE
85-69-8 [RN]
butyl 2-ethylhexyl benzene-1,2-dicarboxylate
Butyl 2-ethylhexyl phthalate [ACD/IUPAC Name]
Butyl-2-ethylhexyl-phthalat [German] [ACD/IUPAC Name]
Phtalate de butyle et de 2-éthylhexyle [French] [ACD/IUPAC Name]
Phthalic acid, butyl 2-ethylhexyl ester
1,2-Benzenedicarboxylic acid butyl 2-ethylhexyl ester
More...

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

40AV6S4MYV [DBID]
UNII:40AV6S4MYV [DBID]
HSDB 5251 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      2370 (estimated with error: 47) NIST Spectra mainlib_70298, replib_70701, replib_368581, replib_308994

    • Retention Index (Normal Alkane):

      2328 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 260 C; End time: 28 min; Start time: 2 min; CAS no: 85698; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Leffingwell, J.C.; Alford, E.D., Volatile constituents of Perique tobacco, Electron. J. Environ. Agric. Food Chem., 4(2), 2005, 899-915.) 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: 359.0±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 189.9±8.5 °C
Index of Refraction: 1.493
Molar Refractivity: 96.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.77
ACD/LogD (pH 5.5): 6.26
ACD/BCF (pH 5.5): 33888.64
ACD/KOC (pH 5.5): 60841.00
ACD/LogD (pH 7.4): 6.26
ACD/BCF (pH 7.4): 33888.64
ACD/KOC (pH 7.4): 60841.00
Polar Surface Area: 53 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 330.7±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) =  6.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-005  (Modified Grain method)
    MP  (exp database):  < 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.02156
       log Kow used: 6.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.091806 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:   2.13E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.919E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.50  (KowWin est)
  Log Kaw used:  -3.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1535
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3372  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3613  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7834
   Biowin6 (MITI Non-Linear Model):   0.8372
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0340
 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):  0.00387 Pa (2.9E-005 mm Hg)
  Log Koa (Koawin est  ): 10.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000776 
       Octanol/air (Koa) model:  0.005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0273 
       Mackay model           :  0.0584 
       Octanol/air (Koa) model:  0.286 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.6162 E-12 cm3/molecule-sec
      Half-Life =     0.685 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.219 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0429 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.554E+004
      Log Koc:  4.191 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.262E-002  L/mol-sec
  Kb Half-Life at pH 8:     152.442  days   
  Kb Half-Life at pH 7:       4.174  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.806 (BCF = 639.3)
       log Kow used: 6.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      504.6  hours   (21.02 days)
    Half-Life from Model Lake :       5658  hours   (235.7 days)

 Removal In Wastewater Treatment:
    Total removal:              93.43  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.66  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       1               16.4         1000       
   Water     7.54            208          1000       
   Soil      33.8            416          1000       
   Sediment  57.7            1.87e+003    0          
     Persistence Time: 611 hr

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