(2E)-2-Butene-2,3-diol C4H8O2 structure

Flashcard maker : Charles Clay

Molecular Formula C4H8O2
Average mass 88.105 Da
Density 1.1±0.1 g/cm3
Boiling Point 166.2±36.0 °C at 760 mmHg
Flash Point 71.7±20.8 °C
Molar Refractivity 23.4±0.3 cm3
Polarizability 9.3±0.5 10-24cm3
Surface Tension 37.1±3.0 dyne/cm
Molar Volume 82.8±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.1±0.1 g/cm3
Boiling Point: 166.2±36.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.7 mmHg at 25°C
Enthalpy of Vaporization: 46.9±6.0 kJ/mol
Flash Point: 71.7±20.8 °C
Index of Refraction: 1.477
Molar Refractivity: 23.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): -0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.13
ACD/LogD (pH 7.4): -0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.13
Polar Surface Area: 40 Å2
Polarizability: 9.3±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 82.8±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) = 0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 219.67 (Adapted Stein & Brown method)
 Melting Pt (deg C): -17.54 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0147 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.016e+004
 log Kow used: 0.73 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6644.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.28E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.651E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.73 (KowWin est)
 Log Kaw used: -3.281 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.011
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0231
 Biowin2 (Non-Linear Model) : 0.9819
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3244 (days-weeks )
 Biowin4 (Primary Survey Model) : 3.9795 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7731
 Biowin6 (MITI Non-Linear Model): 0.8838
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9425
 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): 1.8 Pa (0.0135 mm Hg)
 Log Koa (Koawin est ): 4.011
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.67E-006 
 Octanol/air (Koa) model: 2.52E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.02E-005 
 Mackay model : 0.000133 
 Octanol/air (Koa) model: 2.01E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 110.5520 E-12 cm3/molecule-sec
 Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.161 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
 Half-Life = 0.155 Days (at 7E11 mol/cm3)
 Half-Life = 3.720 Hrs
 Fraction sorbed to airborne particulates (phi): 9.68E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1
 Log Koc: 0.000 

 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: 0.73 (estimated)

 Volatilization from Water:
 Henry LC: 1.28E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 43.89 hours (1.829 days)
 Half-Life from Model Lake : 557.5 hours (23.23 days)

 Removal In Wastewater Treatment:
 Total removal: 2.57 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.71 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.348 1.43 1000 
 Water 42.9 208 1000 
 Soil 56.7 416 1000 
 Sediment 0.0778 1.87e+003 0 
 Persistence Time: 221 hr




 

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