ChemSpider 2D Image | Decyl formate | C11H22O2

Decyl formate

  • Molecular FormulaC11H22O2
  • Average mass186.291 Da
  • Monoisotopic mass186.161987 Da
  • ChemSpider ID71849

More details:






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

226-682-1 [EINECS]
Decyl formate [ACD/IUPAC Name]
Decylformiat [German] [ACD/IUPAC Name]
Formiate de décyle [French] [ACD/IUPAC Name]
Formic acid, decyl ester [ACD/Index Name]
n-Decyl methanoate
5451-52-5 [RN]
56222-78-7 [RN]
DEM
Formic acid decyl ester
More...

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

AI3-30443 [DBID]
NSC 21821 [DBID]
NSC21821 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1379 (estimated with error: 89) NIST Spectra mainlib_367890, replib_132041
    • Retention Index (Normal Alkane):

      1310 (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: 5451525; 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
    • Retention Index (Linear):

      1342 (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: 5451525; 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 2010, 2010.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 239.5±3.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.6±3.0 kJ/mol
Flash Point: 99.9±4.4 °C
Index of Refraction: 1.427
Molar Refractivity: 54.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 1924.29
ACD/KOC (pH 5.5): 7806.87
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1924.29
ACD/KOC (pH 7.4): 7806.87
Polar Surface Area: 26 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 29.5±3.0 dyne/cm
Molar Volume: 213.8±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0728  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  12.14
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7243 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-003  atm-m3/mole
   Group Method:   4.35E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.470E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -0.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.151
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9415
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2260  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0770  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9468
   Biowin6 (MITI Non-Linear Model):   0.9701
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8445
 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):  9.17 Pa (0.0688 mm Hg)
  Log Koa (Koawin est  ): 5.151
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.27E-007 
       Octanol/air (Koa) model:  3.48E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.18E-005 
       Mackay model           :  2.62E-005 
       Octanol/air (Koa) model:  2.78E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.0456 E-12 cm3/molecule-sec
      Half-Life =     0.820 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.839 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.9E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  531.1
      Log Koc:  2.725 

 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 = 1.569 (BCF = 37.08)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  0.00435 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.577  hours
    Half-Life from Model Lake :      131.6  hours   (5.485 days)

 Removal In Wastewater Treatment:
    Total removal:              74.20  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    32.56  percent
    Total to Air:               41.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.82            19.7         1000       
   Water     15.7            360          1000       
   Soil      78.1            720          1000       
   Sediment  3.45            3.24e+003    0          
     Persistence Time: 401 hr




                    

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