ChemSpider 2D Image | Dodecyl ethyl carbonate | C15H30O3

Dodecyl ethyl carbonate

  • Molecular FormulaC15H30O3
  • Average mass258.397 Da
  • Monoisotopic mass258.219482 Da
  • ChemSpider ID2283811

More details:

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

252-367-3 [EINECS]
35108-03-3 [RN]
Carbonate de dodécyle et d'éthyle [French] [ACD/IUPAC Name]
Carbonic acid, dodecyl ethyl ester [ACD/Index Name]
Dodecyl ethyl carbonate [ACD/IUPAC Name]
Dodecyl-ethylcarbonat [German] [ACD/IUPAC Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 318.5±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.0±3.0 kJ/mol
Flash Point: 121.5±8.4 °C
Index of Refraction: 1.438
Molar Refractivity: 75.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 6.52
ACD/LogD (pH 5.5): 5.95
ACD/BCF (pH 5.5): 19675.11
ACD/KOC (pH 5.5): 41226.11
ACD/LogD (pH 7.4): 5.95
ACD/BCF (pH 7.4): 19675.11
ACD/KOC (pH 7.4): 41226.11
Polar Surface Area: 36 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 30.7±3.0 dyne/cm
Molar Volume: 286.0±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) =  6.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000602  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1244
       log Kow used: 6.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.087649 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.645E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.13  (KowWin est)
  Log Kaw used:  -0.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7330
   Biowin2 (Non-Linear Model)     :   0.7655
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9265  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7440  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5372
   Biowin6 (MITI Non-Linear Model):   0.5643
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6711
 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):  0.0803 Pa (0.000602 mm Hg)
  Log Koa (Koawin est  ): 6.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74E-005 
       Octanol/air (Koa) model:  4.36E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00135 
       Mackay model           :  0.00298 
       Octanol/air (Koa) model:  3.48E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5333 E-12 cm3/molecule-sec
      Half-Life =     0.610 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.320 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00216 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.279E+004
      Log Koc:  4.107 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.518 (BCF = 329.3)
       log Kow used: 6.13 (estimated)

 Volatilization from Water:
    Henry LC:  0.0186 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.691  hours
    Half-Life from Model Lake :      153.2  hours   (6.385 days)

 Removal In Wastewater Treatment:
    Total removal:              94.10  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    85.27  percent
    Total to Air:                8.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.815           14.6         1000       
   Water     6.17            360          1000       
   Soil      39.8            720          1000       
   Sediment  53.2            3.24e+003    0          
     Persistence Time: 866 hr

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