Ethenone C2H2O structure

C2H2O structure
Molecular Formula C2H2O
Average mass 42.037 Da
Density 0.7±0.1 g/cm3
Boiling Point -56.0±0.0 °C at 760 mmHg
Flash Point -98.7±13.3 °C
Molar Refractivity 11.2±0.3 cm3
Polarizability 4.4±0.5 10-24cm3
Surface Tension 3.5±3.0 dyne/cm
Molar Volume 59.0±3.0 cm3

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

Density: 0.7±0.1 g/cm3
Boiling Point: -56.0±0.0 °C at 760 mmHg
Vapour Pressure: 12569.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 20.2±3.0 kJ/mol
Flash Point: -98.7±13.3 °C
Index of Refraction: 1.304
Molar Refractivity: 11.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.11
ACD/LogD (pH 5.5): 0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 33.15
ACD/LogD (pH 7.4): 0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.15
Polar Surface Area: 17 Å2
Polarizability: 4.4±0.5 10-24cm3
Surface Tension: 3.5±3.0 dyne/cm
Molar Volume: 59.0±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) = -0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): -50.16 (Adapted Stein & Brown method)
 Melting Pt (deg C): -139.04 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.27E+003 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.63e+005
 log Kow used: -0.52 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 31939 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : Incomplete
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.158E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7275
 Biowin2 (Non-Linear Model) : 0.9177
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1063 (weeks )
 Biowin4 (Primary Survey Model) : 3.7871 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5995
 Biowin6 (MITI Non-Linear Model): 0.7972
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6890
 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): 8.11E+005 Pa (6.08E+003 mm Hg)
 Log Koa (): not available
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.7E-012 
 Octanol/air (Koa) model: not available
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.34E-010 
 Mackay model : 2.96E-010 
 Octanol/air (Koa) model: not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 51.4000 E-12 cm3/molecule-sec
 Half-Life = 0.208 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.497 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.008750 E-17 cm3/molecule-sec
 Half-Life = 130.971 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 2.15E-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: -0.52 (estimated)

 Volatilization from Water:
 Henry LC: 0.000116 atm-m3/mole (calculated from VP/WS)
 Half-Life from Model River: 3.939 hours
 Half-Life from Model Lake : 97.34 hours (4.056 days)

 Removal In Wastewater Treatment:
 Total removal: 35.32 percent
 Total biodegradation: 0.07 percent
 Total sludge adsorption: 1.24 percent
 Total to Air: 34.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 5.63 4.99 1000 
 Water 74.7 360 1000 
 Soil 19.6 720 1000 
 Sediment 0.137 3.24e+003 0 
 Persistence Time: 92.9 hr




 

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