1,3,2-Dioxathiolane 2,2-dioxide C2H4O4S structure

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C2H4O4S structure
Molecular Formula C2H4O4S
Average mass 124.116 Da
Density 1.6±0.1 g/cm3
Boiling Point 231.1±7.0 °C at 760 mmHg
Flash Point 93.5±18.2 °C
Molar Refractivity 21.6±0.4 cm3
Polarizability 8.5±0.5 10-24cm3
Surface Tension 46.4±3.0 dyne/cm
Molar Volume 77.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      99 °C Jean-Claude Bradley Open Melting Point Dataset 18681
      95-97 °C (Literature) LabNetwork LN00009388
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 099800

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

Density: 1.6±0.1 g/cm3
Boiling Point: 231.1±7.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.9±3.0 kJ/mol
Flash Point: 93.5±18.2 °C
Index of Refraction: 1.469
Molar Refractivity: 21.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.14
ACD/LogD (pH 5.5): 0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.01
ACD/LogD (pH 7.4): 0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.01
Polar Surface Area: 61 Å2
Polarizability: 8.5±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 77.4±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) = -0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 209.15 (Adapted Stein & Brown method)
 Melting Pt (deg C): 25.95 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.04 (Modified Grain method)
 MP (exp database): 99 deg C
 Subcooled liquid VP: 0.21 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): 5.709e+005
 log Kow used: -0.90 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.9077e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.15E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.144E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.90 (KowWin est)
 Log Kaw used: -4.328 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.428
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6885
 Biowin2 (Non-Linear Model) : 0.7767
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9249 (weeks )
 Biowin4 (Primary Survey Model) : 3.6687 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3824
 Biowin6 (MITI Non-Linear Model): 0.3580
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5961
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 28 Pa (0.21 mm Hg)
 Log Koa (Koawin est ): 3.428
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.07E-007 
 Octanol/air (Koa) model: 6.58E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.87E-006 
 Mackay model : 8.57E-006 
 Octanol/air (Koa) model: 5.26E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.0293 E-12 cm3/molecule-sec
 Half-Life = 10.391 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.22E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 26.84
 Log Koc: 1.429 

 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: -0.90 (estimated)

 Volatilization from Water:
 Henry LC: 1.15E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 568.3 hours (23.68 days)
 Half-Life from Model Lake : 6293 hours (262.2 days)

 Removal In Wastewater Treatment:
 Total removal: 1.91 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 percent
 Total to Air: 0.07 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 6.02 249 1000 
 Water 44.3 360 1000 
 Soil 49.6 720 1000 
 Sediment 0.0812 3.24e+003 0 
 Persistence Time: 393 hr




 

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