UNII:PP8001HM3T C4H8O2 structure

C4H8O2 structure
Molecular Formula C4H8O2
Average mass 88.105 Da
Density 1.0±0.1 g/cm3
Boiling Point 196.5±0.0 °C at 760 mmHg
Flash Point 89.3±16.4 °C
Molar Refractivity 23.3±0.3 cm3
Polarizability 9.3±0.5 10-24cm3
Surface Tension 38.0±3.0 dyne/cm
Molar Volume 85.0±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 196.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 50.3±6.0 kJ/mol
Flash Point: 89.3±16.4 °C
Index of Refraction: 1.461
Molar Refractivity: 23.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.79
ACD/LogD (pH 5.5): -0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.61
ACD/LogD (pH 7.4): -0.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.61
Polar Surface Area: 40 Å2
Polarizability: 9.3±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 85.0±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) = -0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 174.98 (Adapted Stein & Brown method)
 Melting Pt (deg C): -22.47 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.064 (Mean VP of Antoine & Grain methods)
 BP (exp database): 196.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.914e+005
 log Kow used: -0.43 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 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 : 1.72E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.546E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.43 (KowWin est)
 Log Kaw used: -5.153 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.723
 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) : 0.7896
 Biowin6 (MITI Non-Linear Model): 0.9173
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7412
 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): 7.6 Pa (0.057 mm Hg)
 Log Koa (Koawin est ): 4.723
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.95E-007 
 Octanol/air (Koa) model: 1.3E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.43E-005 
 Mackay model : 3.16E-005 
 Octanol/air (Koa) model: 1.04E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 38.9526 E-12 cm3/molecule-sec
 Half-Life = 0.275 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.295 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): 2.29E-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: -0.43 (estimated)

 Volatilization from Water:
 Henry LC: 1.72E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3196 hours (133.2 days)
 Half-Life from Model Lake : 3.495E+004 hours (1456 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.889 5.12 1000 
 Water 42.5 208 1000 
 Soil 56.6 416 1000 
 Sediment 0.0737 1.87e+003 0 
 Persistence Time: 245 hr




 

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