carbonyl sulfide COS structure

COS structure
Molecular Formula COS
Average mass 60.075 Da
Density 1.1±0.1 g/cm3
Boiling Point -50.0±9.0 °C at 760 mmHg
Flash Point -76.4±18.7 °C
Molar Refractivity 14.2±0.3 cm3
Polarizability 5.6±0.5 10-24cm3
Surface Tension 14.4±3.0 dyne/cm
Molar Volume 52.6±3.0 cm3
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      301 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 27 C; CAS no: 463581; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      303 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 49 C; CAS no: 463581; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      304 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 67 C; CAS no: 463581; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      305 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 86 C; CAS no: 463581; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      277 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 463581; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
    • Retention Index (Linear):

      680 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 45C(5min) =>10C/min =>80C =>2C/min =>240C; CAS no: 463581; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Condurso, C.; Verzera, A.; Romeo, V.; Ziino, M.; Trozzi, A.; Ragusa, S., The leaf volatile constituents of Isatis tinctoria by solid-phase microextraction and gas chromatography/mass spectrometry, Planta Medica, 72, 2006, 924-928.) 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: -50.0±9.0 °C at 760 mmHg
Vapour Pressure: 9092.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 19.9±3.0 kJ/mol
Flash Point: -76.4±18.7 °C
Index of Refraction: 1.454
Molar Refractivity: 14.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.84
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.46
ACD/KOC (pH 5.5): 45.60
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.46
ACD/KOC (pH 7.4): 45.60
Polar Surface Area: 49 Å2
Polarizability: 5.6±0.5 10-24cm3
Surface Tension: 14.4±3.0 dyne/cm
Molar Volume: 52.6±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) = -1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): -3.92 (Adapted Stein & Brown method)
 Melting Pt (deg C): -102.71 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.24E+003 (Mean VP of Antoine & Grain methods)
 MP (exp database): -138.8 deg C
 BP (exp database): -50 deg C
 VP (exp database): 9.41E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1e+006
 log Kow used: -1.33 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1220 mg/L (25 deg C)
 Exper. Ref: MACALUSO,P (1969)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 1220.00
 Exper. Ref: MACALUSO,P (1969)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.92E-002 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 4.81E-02 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.007E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -1.33 (KowWin est)
 Log Kaw used: 0.294 (exp database)
 Log Koa (KOAWIN v1.10 estimate): -1.624
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7189
 Biowin2 (Non-Linear Model) : 0.8962
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0664 (weeks )
 Biowin4 (Primary Survey Model) : 3.7611 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5334
 Biowin6 (MITI Non-Linear Model): 0.6882
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8361
 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): 1.25E+006 Pa (9.41E+003 mm Hg)
 Log Koa (Koawin est ): -1.624
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.39E-012 
 Octanol/air (Koa) model: 5.83E-015 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.64E-011 
 Mackay model : 1.91E-010 
 Octanol/air (Koa) model: 4.67E-013 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec
 Half-Life = -------
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.39E-010 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.498
 Log Koc: 0.176 

 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: -1.33 (estimated)

 Volatilization from Water:
 Henry LC: 0.0481 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 0.8003 hours (48.02 min)
 Half-Life from Model Lake : 73.72 hours (3.072 days)

 Removal In Wastewater Treatment:
 Total removal: 94.91 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.32 percent
 Total to Air: 94.57 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 56.5 1e+005 1000 
 Water 42.6 360 1000 
 Soil 0.815 720 1000 
 Sediment 0.078 3.24e+003 0 
 Persistence Time: 145 hr




 

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