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ChemSpider 2D Image | MFCD00059377 | C14H16O6

MFCD00059377

  • Molecular FormulaC14H16O6
  • Average mass280.273 Da
  • Monoisotopic mass280.094696 Da
  • ChemSpider ID6527

More details:






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

1-(2-Ethoxy-2-oxoethyl) 2-ethyl phthalate
1,2-Benzenedicarboxylic acid, 2-ethoxy-2-oxoethyl ethyl ester [ACD/Index Name]
201-555-3 [EINECS]
2-ethoxy-2-oxoethyl ethyl benzene-1,2-dicarboxylate
2-Ethoxy-2-oxoethyl ethyl phthalate [ACD/IUPAC Name]
2-Ethoxy-2-oxoethyl-ethyl-phthalat [German] [ACD/IUPAC Name]
84-72-0 [RN]
Ethoxycarbonylmethyl ethyl phthalate
Ethyl Phthalyl Ethyl Glycolate
Ethylphthalyl ethylglycolate (EPEG)
More...

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

C591YI5BTG [DBID]
AI3-01794 [DBID]
BRN 1389422 [DBID]
UNII:C591YI5BTG [DBID]
UNII-C591YI5BTG [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      2005 (estimated with error: 47) NIST Spectra mainlib_232812, replib_13524
    • Retention Index (Normal Alkane):

      1915.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 6 ft; Column type: Packed; Heat rate: 8 K/min; Start T: 100 C; End T: 330 C; End time: 8 min; Start time: 4 min; CAS no: 84720; Active phase: UCW-98; Substrate: Diatoport S; Data type: Normal alkane RI; Authors: Krishen, A., Programmed Temperature Gas Chromatography for Identification of Ester Plasticizers, Anal. Chem., 43(8), 1971, 1130-1132.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 374.1±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 163.8±22.4 °C
Index of Refraction: 1.509
Molar Refractivity: 70.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.69
ACD/KOC (pH 5.5): 458.65
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.69
ACD/KOC (pH 7.4): 458.65
Polar Surface Area: 79 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 234.7±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000216  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  216.8
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  992.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.64E-009  atm-m3/mole
   Group Method:   7.73E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.674E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -6.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.756
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1367
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0004  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1302  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0915
   Biowin6 (MITI Non-Linear Model):   0.9729
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8887
 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):  0.0288 Pa (0.000216 mm Hg)
  Log Koa (Koawin est  ): 8.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000104 
       Octanol/air (Koa) model:  0.00014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00375 
       Mackay model           :  0.00826 
       Octanol/air (Koa) model:  0.0111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9291 E-12 cm3/molecule-sec
      Half-Life =     2.722 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.667 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00601 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1282
      Log Koc:  3.108 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.290E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.100  days   
  Kb Half-Life at pH 7:      11.004  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.983 (BCF = 9.624)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  6.64E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.476E+005  hours   (6151 days)
    Half-Life from Model Lake : 1.611E+006  hours   (6.711E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       0.12            65.3         1000       
   Water     21.2            360          1000       
   Soil      78.6            720          1000       
   Sediment  0.0937          3.24e+003    0          
     Persistence Time: 714 hr




                    

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