1,3-Dioxepane C5H10O2 structure

Flashcard maker : Pedro Huang

Molecular Formula C5H10O2
Average mass 102.132 Da
Density 1.0±0.1 g/cm3
Boiling Point 139.5±8.0 °C at 760 mmHg
Flash Point 37.7±12.3 °C
Molar Refractivity 26.3±0.3 cm3
Polarizability 10.4±0.5 10-24cm3
Surface Tension 30.3±3.0 dyne/cm
Molar Volume 106.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      795 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 505657; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      827 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 505657; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      829 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 505657; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      802 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 505657; Active phase: Apieson L; Carrier gas: not specified; Substrate: not specified; Data type: Normal alkane RI; Authors: Kurdina, Z.G.; Markovich, V.E.; Sakharov, V.M., Gas chromatography of cyclic O-containing compounds, in Gas chromatography, Issue # 10, NIITEKhim, Moscow, 1969, 128-133.) NIST Spectra nist ri
      1176 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 505657; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) 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: 139.5±8.0 °C at 760 mmHg
Vapour Pressure: 8.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.1±3.0 kJ/mol
Flash Point: 37.7±12.3 °C
Index of Refraction: 1.409
Molar Refractivity: 26.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.26
ACD/LogD (pH 5.5): 0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 31.65
ACD/LogD (pH 7.4): 0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.65
Polar Surface Area: 18 Å2
Polarizability: 10.4±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 106.3±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) = 0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 128.34 (Adapted Stein & Brown method)
 Melting Pt (deg C): -52.27 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 13.2 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.057e+004
 log Kow used: 0.67 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.5576e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.93E-005 atm-m3/mole
 Group Method: 4.25E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.803E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.67 (KowWin est)
 Log Kaw used: -2.794 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.464
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0042
 Biowin2 (Non-Linear Model) : 0.0050
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9561 (weeks )
 Biowin4 (Primary Survey Model) : 3.6809 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5099
 Biowin6 (MITI Non-Linear Model): 0.6331
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2785
 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): 1.64E+003 Pa (12.3 mm Hg)
 Log Koa (Koawin est ): 3.464
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.83E-009 
 Octanol/air (Koa) model: 7.14E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.61E-008 
 Mackay model : 1.46E-007 
 Octanol/air (Koa) model: 5.72E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 25.4758 E-12 cm3/molecule-sec
 Half-Life = 0.420 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.038 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.06E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1
 Log Koc: 0.000 

 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: 0.67 (estimated)

 Volatilization from Water:
 Henry LC: 3.93E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 16.09 hours
 Half-Life from Model Lake : 260.2 hours (10.84 days)

 Removal In Wastewater Treatment:
 Total removal: 3.92 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.74 percent
 Total to Air: 2.09 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.06 10.1 1000 
 Water 47 360 1000 
 Soil 50.8 720 1000 
 Sediment 0.0898 3.24e+003 0 
 Persistence Time: 287 hr




 

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