2-Methyldioxole C4H8O2 structure

C4H8O2 structure
Molecular Formula C4H8O2
Average mass 88.105 Da
Density 1.0±0.1 g/cm3
Boiling Point 82.4±8.0 °C at 760 mmHg
Flash Point 4.0±12.3 °C
Molar Refractivity 21.8±0.3 cm3
Polarizability 8.6±0.5 10-24cm3
Surface Tension 27.9±3.0 dyne/cm
Molar Volume 90.8±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      639 (estimated with error: 68) NIST Spectra mainlib_19508, replib_62129, replib_230596
      676 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 130 C; CAS no: 497267; Active phase: OV-101; Carrier gas: He; Data type: Kovats RI; Authors: Misharina, T.A.; Golovnya, R.V., Spectral and gas-chromatographic characterization of 4-methyl-2-alkyl substituted 1,3-oxothiolanes and 1,3-dithiolanes, Zh. Anal. Khim., 49(4), 1994, 395-401.) NIST Spectra nist ri
      632 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 497267; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Misharina, T.A.; Golovnya, R.V.; Yakovleva, V.N., GC-MS and GC-FTIR characteristics of 2-alkyl- and 4-methyl-2-alkyl-1,3-dioxolans, Zh. Anal. Khim., 47, 1992, 304-311.) NIST Spectra nist ri
      636 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 130 C; CAS no: 497267; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Misharina, T.A.; Golovnya, R.V.; Yakovleva, V.N., GC-MS and GC-FTIR characteristics of 2-alkyl- and 4-methyl-2-alkyl-1,3-dioxolans, Zh. Anal. Khim., 47, 1992, 304-311.) NIST Spectra nist ri
      618 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 497267; 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
      627 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 497267; 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):

      973 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 35C(3min) => 5C/min =>110C =>10C/min => 240C (10min); CAS no: 497267; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kourkoutas, Y.; Bosnea, L.; Taboukos, S.; Baras, C.; Lambrou, D.; Kanellaki, M., Probiotic Cheese Production Using Lactobacillus casei Cells Immobilized on Fruit Pieces, J. Dairy Sci., 89, 2006, 1439-1451.) NIST Spectra nist ri
    • Retention Index (Linear):

      627 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 200 C; CAS no: 497267; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Misharina, T.A.; Golovnya, R.V.; Yakovleva, V.N., GC-MS and GC-FTIR characteristics of 2-alkyl- and 4-methyl-2-alkyl-1,3-dioxolans, Zh. Anal. Khim., 47, 1992, 304-311.) 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: 82.4±8.0 °C at 760 mmHg
Vapour Pressure: 87.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.0±3.0 kJ/mol
Flash Point: 4.0±12.3 °C
Index of Refraction: 1.395
Molar Refractivity: 21.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.23
ACD/LogD (pH 5.5): 0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 29.39
ACD/LogD (pH 7.4): 0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.39
Polar Surface Area: 18 Å2
Polarizability: 8.6±0.5 10-24cm3
Surface Tension: 27.9±3.0 dyne/cm
Molar Volume: 90.8±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) = 0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 93.58 (Adapted Stein & Brown method)
 Melting Pt (deg C): -66.65 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 91 (Mean VP of Antoine & Grain methods)
 BP (exp database): 81.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.012e+005
 log Kow used: 0.11 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 6.67e+005 mg/L ( deg C)
 Exper. Ref: BEILSTEIN

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.0647e+005 mg/L
 Wat Sol (Exper. database match) = 667000.00
 Exper. Ref: BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.96E-005 atm-m3/mole
 Group Method: 5.73E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.042E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.11 (KowWin est)
 Log Kaw used: -2.917 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.027
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0109
 Biowin2 (Non-Linear Model) : 0.0061
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9871 (weeks )
 Biowin4 (Primary Survey Model) : 3.7011 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5053
 Biowin6 (MITI Non-Linear Model): 0.5327
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0414
 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): 1.17E+004 Pa (88.1 mm Hg)
 Log Koa (Koawin est ): 3.027
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.55E-010 
 Octanol/air (Koa) model: 2.61E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.22E-009 
 Mackay model : 2.04E-008 
 Octanol/air (Koa) model: 2.09E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 13.6815 E-12 cm3/molecule-sec
 Half-Life = 0.782 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.381 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.48E-008 (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: 0.11 (estimated)

 Volatilization from Water:
 Henry LC: 2.96E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 19.52 hours
 Half-Life from Model Lake : 291.7 hours (12.15 days)

 Removal In Wastewater Treatment:
 Total removal: 3.42 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.74 percent
 Total to Air: 1.60 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.18 27.3 1000 
 Water 47.4 360 1000 
 Soil 48.3 720 1000 
 Sediment 0.0878 3.24e+003 0 
 Persistence Time: 300 hr




 

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