ChemSpider 2D Image | Ethyl isobutyl phthalate | C14H18O4

Ethyl isobutyl phthalate

  • Molecular FormulaC14H18O4
  • Average mass250.290 Da
  • Monoisotopic mass250.120514 Da
  • ChemSpider ID10699936

More details:

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

1,2-Benzenedicarboxylic acid, ethyl 2-methylpropyl ester [ACD/Index Name]
1-Ethyl 2-(2-methylpropyl) 1,2-benzenedicarboxylate
94491-96-0 [RN]
Ethyl isobutyl phthalate [ACD/IUPAC Name]
Ethyl-isobutyl-phthalat [German] [ACD/IUPAC Name]
Phtalate d'éthyle et d'isobutyle [French] [ACD/IUPAC Name]
1,2-benzenedicarboxylic acid ethyl 2-methylpropyl ester
1,2-Benzenedicarboxylicacid,ethyl2-methylpropylester
1-ethyl 2-(2-methylpropyl) benzene-1,2-dicarboxylate
1-ETHYL 2-(2-METHYLPROPYL) PHTHALATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 293.6±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.3±3.0 kJ/mol
    Flash Point: 152.9±7.9 °C
    Index of Refraction: 1.501
    Molar Refractivity: 68.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 3.48
    ACD/BCF (pH 5.5): 258.11
    ACD/KOC (pH 5.5): 1853.42
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 258.11
    ACD/KOC (pH 7.4): 1853.42
    Polar Surface Area: 53 Å2
    Polarizability: 27.1±0.5 10-24cm3
    Surface Tension: 37.6±3.0 dyne/cm
    Molar Volume: 231.6±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00164  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  21.72
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  114.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.95E-007  atm-m3/mole
   Group Method:   2.68E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.487E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -4.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9767
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9265  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9445  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7372
   Biowin6 (MITI Non-Linear Model):   0.8161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4455
 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):  0.219 Pa (0.00164 mm Hg)
  Log Koa (Koawin est  ): 8.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E-005 
       Octanol/air (Koa) model:  3.06E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000495 
       Mackay model           :  0.0011 
       Octanol/air (Koa) model:  0.00244 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.3630 E-12 cm3/molecule-sec
      Half-Life =     1.681 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.172 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000796 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  359.7
      Log Koc:  2.556 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.834E-002  L/mol-sec
  Kb Half-Life at pH 8:     137.505  days   
  Kb Half-Life at pH 7:       3.765  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.037 (BCF = 108.8)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3458  hours   (144.1 days)
    Half-Life from Model Lake : 3.786E+004  hours   (1577 days)

 Removal In Wastewater Treatment:
    Total removal:              14.23  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.59            40.3         1000       
   Water     21.3            360          1000       
   Soil      76.1            720          1000       
   Sediment  1.04            3.24e+003    0          
     Persistence Time: 559 hr

    Click to predict properties on the Chemicalize site


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