ChemSpider 2D Image | Dodecyl formate | C13H26O2

Dodecyl formate

  • Molecular FormulaC13H26O2
  • Average mass214.344 Da
  • Monoisotopic mass214.193283 Da
  • ChemSpider ID107068

More details:

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

248-952-8 [EINECS]
28303-42-6 [RN]
Dodecyl formate [ACD/IUPAC Name]
Dodecylformiat [German] [ACD/IUPAC Name]
Formiate de dodécyle [French] [ACD/IUPAC Name]
Formic acid, dodecyl ester [ACD/Index Name]
Dodecyl-β-D-maltoside
FORMIC ACID DODECYL ESTER
LMT
WE(12:0/1:0)

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

AI3-05909 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1578 (estimated with error: 89) NIST Spectra mainlib_368711

    • Retention Index (Normal Alkane):

      1513 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 28303426; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 276.1±3.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.5±3.0 kJ/mol
Flash Point: 123.2±4.4 °C
Index of Refraction: 1.434
Molar Refractivity: 64.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.61
ACD/LogD (pH 5.5): 5.33
ACD/BCF (pH 5.5): 6584.22
ACD/KOC (pH 5.5): 18831.16
ACD/LogD (pH 7.4): 5.33
ACD/BCF (pH 7.4): 6584.22
ACD/KOC (pH 7.4): 18831.16
Polar Surface Area: 26 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 30.1±3.0 dyne/cm
Molar Volume: 246.8±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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00988  (Modified Grain method)
    Subcooled liquid VP: 0.0114 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):  1.265
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.84647 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.42E-003  atm-m3/mole
   Group Method:   8.68E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.203E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -0.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9281
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1640  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0365  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9622
   Biowin6 (MITI Non-Linear Model):   0.9715
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8965
 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):  1.52 Pa (0.0114 mm Hg)
  Log Koa (Koawin est  ): 5.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E-006 
       Octanol/air (Koa) model:  1.88E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.13E-005 
       Mackay model           :  0.000158 
       Octanol/air (Koa) model:  1.5E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.8717 E-12 cm3/molecule-sec
      Half-Life =     0.674 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.087 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1806
      Log Koc:  3.257 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.604E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.431  days   
  Kb Half-Life at pH 7:      14.315  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.325 (BCF = 211.6)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  0.00868 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.593  hours
    Half-Life from Model Lake :      140.1  hours   (5.839 days)

 Removal In Wastewater Treatment:
    Total removal:              90.69  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    69.84  percent
    Total to Air:               20.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.72            16.2         1000       
   Water     11.6            360          1000       
   Soil      65.2            720          1000       
   Sediment  21.5            3.24e+003    0          
     Persistence Time: 520 hr

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