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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