3-Methyl-3-butenal C5H8O structure

C5H8O structure
Molecular Formula C5H8O
Average mass 84.116 Da
Density 0.8±0.1 g/cm3
Boiling Point 96.5±9.0 °C at 760 mmHg
Flash Point -3.7±7.8 °C
Molar Refractivity 25.0±0.3 cm3
Polarizability 9.9±0.5 10-24cm3
Surface Tension 22.6±3.0 dyne/cm
Molar Volume 103.3±3.0 cm3

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

Density: 0.8±0.1 g/cm3
Boiling Point: 96.5±9.0 °C at 760 mmHg
Vapour Pressure: 43.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.6±3.0 kJ/mol
Flash Point: -3.7±7.8 °C
Index of Refraction: 1.399
Molar Refractivity: 25.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 4.56
ACD/KOC (pH 5.5): 103.06
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 4.56
ACD/KOC (pH 7.4): 103.06
Polar Surface Area: 17 Å2
Polarizability: 9.9±0.5 10-24cm3
Surface Tension: 22.6±3.0 dyne/cm
Molar Volume: 103.3±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) = 1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 100.67 (Adapted Stein & Brown method)
 Melting Pt (deg C): -77.82 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 36.4 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.149e+004
 log Kow used: 1.23 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 37899 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.40E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.506E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.23 (KowWin est)
 Log Kaw used: -2.242 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.472
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9921
 Biowin2 (Non-Linear Model) : 0.9999
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0356 (weeks )
 Biowin4 (Primary Survey Model) : 3.9230 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9355
 Biowin6 (MITI Non-Linear Model): 0.9660
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7580
 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): 4.61E+003 Pa (34.6 mm Hg)
 Log Koa (Koawin est ): 3.472
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.5E-010 
 Octanol/air (Koa) model: 7.28E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.35E-008 
 Mackay model : 5.2E-008 
 Octanol/air (Koa) model: 5.82E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 72.9964 E-12 cm3/molecule-sec
 Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.758 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
 Half-Life = 0.955 Days (at 7E11 mol/cm3)
 Half-Life = 22.920 Hrs
 Fraction sorbed to airborne particulates (phi): 3.78E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 7.878
 Log Koc: 0.896 

 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 = 0.245 (BCF = 1.758)
 log Kow used: 1.23 (estimated)

 Volatilization from Water:
 Henry LC: 0.00014 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.772 hours
 Half-Life from Model Lake : 129 hours (5.373 days)

 Removal In Wastewater Treatment:
 Total removal: 8.35 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.72 percent
 Total to Air: 6.54 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.1 3.05 1000 
 Water 46.1 360 1000 
 Soil 52.7 720 1000 
 Sediment 0.098 3.24e+003 0 
 Persistence Time: 224 hr




 

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