PEG-4 C8H18O5 structure

C8H18O5 structure
Molecular Formula C8H18O5
Average mass 194.225 Da
Density 1.1±0.1 g/cm3
Boiling Point 328.0±0.0 °C at 760 mmHg
Flash Point 176.7±0.0 °C
Molar Refractivity 47.4±0.3 cm3
Polarizability 18.8±0.5 10-24cm3
Surface Tension 41.3±3.0 dyne/cm
Molar Volume 174.7±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
      Stable. Incompatible with strong oxidizing agents, strong bases. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 28.9 ml kg-1, SKN-RBT LD50 > 20,000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
      ORL-RBT LD50 28.9 ml kg-1, SKN-RBT LD50 > 20000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B23880
      Handle with caution. Oxford University Chemical Safety Data (No longer updated) More details
      IRRITANT Matrix Scientific 097095
      Minimize contact. Oxford University Chemical Safety Data (No longer updated) More details
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar B23880
  • Gas Chromatography
    • Retention Index (Kovats):

      1530 (estimated with error: 89) NIST Spectra mainlib_352130, replib_61421, replib_227915, replib_289338
    • Retention Index (Linear):

      1515.4 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 112607; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zheng, Y.; White, E., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri
      1507 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 310 C; CAS no: 112607; Active phase: Ultra-2; Carrier gas: H2; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Poskrobko, J.; Linkiewicz, M.; Jaworski, M., Analysis of high-boiling ethoxylates of methyl, ethyl and butyl alcohols, with the use of gas chromatography, Chem. Anal. (Warsaw), 39(2), 1994, 153-159.) 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: 328.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 66.1±6.0 kJ/mol
Flash Point: 176.7±0.0 °C
Index of Refraction: 1.455
Molar Refractivity: 47.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: -2.23
ACD/LogD (pH 5.5): -1.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.28
ACD/LogD (pH 7.4): -1.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.28
Polar Surface Area: 68 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 174.7±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) = -2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 315.80 (Adapted Stein & Brown method)
 Melting Pt (deg C): 82.91 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.12E-005 (Modified Grain method)
 MP (exp database): -6.2 deg C
 BP (exp database): 328 deg C
 VP (exp database): 4.65E-05 mm Hg at 26 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1e+006
 log Kow used: -2.02 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C)
 Exper. Ref: HANN,RWJR & JENSEN,PA (1977)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 1000000.00
 Exper. Ref: HANN,RWJR & JENSEN,PA (1977)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Surfactants-nonionic

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.91E-013 atm-m3/mole
 Group Method: 5.48E-019 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.862E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -2.02 (KowWin est)
 Log Kaw used: -10.697 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.677
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0695
 Biowin2 (Non-Linear Model) : 0.0004
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0639 (weeks )
 Biowin4 (Primary Survey Model) : 3.7972 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8563
 Biowin6 (MITI Non-Linear Model): 0.8851
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5378
 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): 0.0062 Pa (4.65E-005 mm Hg)
 Log Koa (Koawin est ): 8.677
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000484 
 Octanol/air (Koa) model: 0.000117 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0172 
 Mackay model : 0.0373 
 Octanol/air (Koa) model: 0.00925 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 50.3685 E-12 cm3/molecule-sec
 Half-Life = 0.212 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.548 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0272 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -2.02 (estimated)

 Volatilization from Water:
 Henry LC: 4.91E-013 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.662E+009 hours (6.924E+007 days)
 Half-Life from Model Lake : 1.813E+010 hours (7.554E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 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 1.18e-005 5.1 1000 
 Water 39 360 1000 
 Soil 60.9 720 1000 
 Sediment 0.0713 3.24e+003 0 
 Persistence Time: 579 hr




 

Click to predict properties on the Chemicalize site

x

Hi!
I'm Anna

Would you like to get such a paper? How about receiving a customized one?

Check it out