ChemSpider 2D Image | Bis(2-ethoxyethyl) phthalate | C16H22O6

Bis(2-ethoxyethyl) phthalate

  • Molecular FormulaC16H22O6
  • Average mass310.342 Da
  • Monoisotopic mass310.141632 Da
  • ChemSpider ID62281

More details:






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

1,2-Benzenedicarboxylic acid, bis(2-ethoxyethyl) ester [ACD/Index Name]
605-54-9 [RN]
bis(2-ethoxyethyl) benzene-1,2-dicarboxylate
Bis(2-ethoxyethyl) phthalate [ACD/IUPAC Name]
Bis(2-ethoxyethyl)-phthalat [German] [ACD/IUPAC Name]
Phtalate de bis(2-éthoxyéthyle) [French] [ACD/IUPAC Name]
Phthalic acid, bis(2-ethoxyethyl) ester
0.99mg/ml u=2% 基质:正己烷
1,2-Benzenedicarboxylic acid, bis (2-ethoxyethyl) ester
1,2-Benzenedicarboxylic acid, bis(2-ethoxyethyl)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-00655 [DBID]
NSC 4825 [DBID]
NSC4825 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2188 (estimated with error: 89) NIST Spectra mainlib_322885, replib_70727, replib_133035
      2135 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 605549; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2103 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 605549; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      2118.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) =>50C/min =>200C => 15C/min => 350C (2min); CAS no: 605549; Active phase: DB-5MS; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: George, C.; Prest, H., A new approach to the analysis of phthalate esters by GC/MS, 2003.) NIST Spectra nist ri
      2091.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Description: 150 0C (0.5 min) ^ 3 0C/min -> 220 0C ^ 5 0C/min -> 275 0C (15 min); CAS no: 605549; Active phase: DB-5; Data type: Normal alkane RI; Authors: Lopez-Avila, V.; Milanes, J.; Beckert, W.F., Single-laboratory evaluation of method 8060 for the determination of phthalates in environmental samples, J. Ass. Offic. Anal. Chem, 74(5), 1991, 793-808.) NIST Spectra nist ri
      2102.5 (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: 120 C; End T: 160 C; End time: 16 min; CAS no: 605549; Active phase: DB-5; Data type: Normal alkane RI; Authors: Lopez-Avila, V.; Milanes, J.; Beckert, W.F., Single-laboratory evaluation of method 8060 for the determination of phthalates in environmental samples, J. Ass. Offic. Anal. Chem, 74(5), 1991, 793-808.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 345.0±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.9±3.0 kJ/mol
Flash Point: 146.0±22.4 °C
Index of Refraction: 1.497
Molar Refractivity: 81.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 73.88
ACD/KOC (pH 5.5): 756.99
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 73.88
ACD/KOC (pH 7.4): 756.99
Polar Surface Area: 71 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 277.0±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000144  (Modified Grain method)
    MP  (exp database):  34 deg C
    BP  (exp database):  345 deg C
    Subcooled liquid VP: 0.000173 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):  172.9
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2531.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.52E-011  atm-m3/mole
   Group Method:   5.11E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.401E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -8.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.510
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2534
   Biowin2 (Non-Linear Model)     :   0.4755
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7764  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8384  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8094
   Biowin6 (MITI Non-Linear Model):   0.7926
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2804
 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):  0.0231 Pa (0.000173 mm Hg)
  Log Koa (Koawin est  ): 10.510
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00013 
       Octanol/air (Koa) model:  0.00794 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00468 
       Mackay model           :  0.0103 
       Octanol/air (Koa) model:  0.389 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.1811 E-12 cm3/molecule-sec
      Half-Life =     0.354 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.253 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00749 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.7
      Log Koc:  1.167 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.645E-001  L/mol-sec
  Kb Half-Life at pH 8:      48.770  days   
  Kb Half-Life at pH 7:       1.335  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.915 (BCF = 8.214)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.018E+009  hours   (8.41E+007 days)
    Half-Life from Model Lake : 2.202E+010  hours   (9.175E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       9.72e-006       8.51         1000       
   Water     21.7            360          1000       
   Soil      78.2            720          1000       
   Sediment  0.086           3.24e+003    0          
     Persistence Time: 720 hr




                    

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