UNII:H1547KG7UZ C5H8O4 structure

C5H8O4 structure
Molecular Formula C5H8O4
Average mass 132.115 Da
Density 1.3±0.1 g/cm3
Boiling Point 236.5±13.0 °C at 760 mmHg
Flash Point 111.1±16.3 °C
Molar Refractivity 28.3±0.3 cm3
Polarizability 11.2±0.5 10-24cm3
Surface Tension 53.3±3.0 dyne/cm
Molar Volume 100.7±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 236.5±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 52.1±6.0 kJ/mol
Flash Point: 111.1±16.3 °C
Index of Refraction: 1.474
Molar Refractivity: 28.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.24
ACD/LogD (pH 5.5): -1.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 100.7±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) = -0.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 286.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 85.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000511 (Modified Grain method)
MP (exp database): 115 deg C
Subcooled liquid VP: 0.00396 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.342e+005
log Kow used: -0.34 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 6.66e+005 mg/L (15 deg C)
Water Sol (Exper. database match) = 3.43e+005 mg/L (22 deg C)
Water Sol (Exper. database match) = 5.65e+005 mg/L (22 deg C)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.2061e+005 mg/L
Wat Sol (Exper. database match) = 666000.00
Wat Sol (Exper. database match) = 343000.00
Wat Sol (Exper. database match) = 565000.00
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.18E-012 atm-m3/mole
Group Method: 8.88E-013 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.046E-010 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.34 (KowWin est)
Log Kaw used: -9.532 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.192
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8300
Biowin2 (Non-Linear Model) : 0.9183
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.6364 (days-weeks )
Biowin4 (Primary Survey Model) : 4.4283 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6806
Biowin6 (MITI Non-Linear Model): 0.7908
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9902
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): 0.528 Pa (0.00396 mm Hg)
Log Koa (Koawin est ): 9.192
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.68E-006 
Octanol/air (Koa) model: 0.000382 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000205 
Mackay model : 0.000454 
Octanol/air (Koa) model: 0.0296 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.8585 E-12 cm3/molecule-sec
Half-Life = 2.772 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 33.264 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.00033 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 10.44
Log Koc: 1.019 
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: -0.34 (estimated)
Volatilization from Water:
Henry LC: 8.88E-013 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.579E+008 hours (3.158E+007 days)
Half-Life from Model Lake : 8.267E+009 hours (3.445E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.12e-005 66.5 1000 
Water 34.3 208 1000 
Soil 65.7 416 1000 
Sediment 0.0595 1.87e+003 0 
Persistence Time: 388 hr

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