Methyltrioxitol C7H16O4 structure

C7H16O4 structure
Molecular Formula C7H16O4
Average mass 164.199 Da
Density 1.0±0.1 g/cm3
Boiling Point 233.9±20.0 °C at 760 mmHg
Flash Point 95.3±21.8 °C
Molar Refractivity 41.3±0.3 cm3
Polarizability 16.4±0.5 10-24cm3
Surface Tension 33.4±3.0 dyne/cm
Molar Volume 160.7±3.0 cm3
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1187 (estimated with error: 89) NIST Spectra mainlib_352038, replib_6124, replib_230295
      1150 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 170 C; CAS no: 112356; Active phase: Apiezon L; Data type: Kovats RI; Authors: Singliar, M.; Dykyj, J., Gas chromatography of glycol ethers, Collect. Czech. Chem. Commun., 34, 1969, 767-775.) NIST Spectra nist ri
    • Retention Index (Linear):

      1225.6 (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: 112356; 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
      1219 (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: 112356; 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: 1.0±0.1 g/cm3
Boiling Point: 233.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.7±6.0 kJ/mol
Flash Point: 95.3±21.8 °C
Index of Refraction: 1.427
Molar Refractivity: 41.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: -1.51
ACD/LogD (pH 5.5): -0.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.06
ACD/LogD (pH 7.4): -0.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.06
Polar Surface Area: 48 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 160.7±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) = -1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 240.72 (Adapted Stein & Brown method)
 Melting Pt (deg C): 24.95 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00347 (Mean VP of Antoine & Grain methods)
 MP (exp database): -44 deg C
 BP (exp database): 249 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1e+006
 log Kow used: -1.46 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
 Exper. Ref: DOW CHEMICAL COMPANY (1990)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 1000000.00
 Exper. Ref: DOW CHEMICAL COMPANY (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.01E-011 atm-m3/mole
 Group Method: 3.54E-014 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.497E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -1.46 (KowWin est)
 Log Kaw used: -9.384 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.924
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.2140
 Biowin2 (Non-Linear Model) : 0.0002
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9703 (weeks )
 Biowin4 (Primary Survey Model) : 3.7111 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6861
 Biowin6 (MITI Non-Linear Model): 0.7435
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2735
 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): 0.449 Pa (0.00337 mm Hg)
 Log Koa (Koawin est ): 7.924
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.68E-006 
 Octanol/air (Koa) model: 2.06E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000241 
 Mackay model : 0.000534 
 Octanol/air (Koa) model: 0.00165 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 40.0295 E-12 cm3/molecule-sec
 Half-Life = 0.267 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.206 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000387 (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: -1.46 (estimated)

 Volatilization from Water:
 Henry LC: 3.54E-014 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.119E+010 hours (8.831E+008 days)
 Half-Life from Model Lake : 2.312E+011 hours (9.633E+009 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 8.34e-007 6.41 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 Larry

Hi there, would you like to get such a paper? How about receiving a customized one?

Check it out