Pentonic acid C5H10O6 structure

C5H10O6 structure
Molecular Formula C5H10O6
Average mass 166.129 Da
Density 1.7±0.1 g/cm3
Boiling Point 584.0±50.0 °C at 760 mmHg
Flash Point 321.0±26.6 °C
Molar Refractivity 32.8±0.3 cm3
Polarizability 13.0±0.5 10-24cm3
Surface Tension 107.6±3.0 dyne/cm
Molar Volume 96.8±3.0 cm3

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

Density: 1.7±0.1 g/cm3
Boiling Point: 584.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.2±6.0 kJ/mol
Flash Point: 321.0±26.6 °C
Index of Refraction: 1.592
Molar Refractivity: 32.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -2.40
ACD/LogD (pH 5.5): -5.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 118 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 107.6±3.0 dyne/cm
Molar Volume: 96.8±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) = -1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 372.77 (Adapted Stein & Brown method)
 Melting Pt (deg C): 135.96 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.8E-008 (Modified Grain method)
 Subcooled liquid VP: 2.36E-007 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): 1e+006
 log Kow used: -1.41 (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:
 Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.77E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.935E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -1.41 (KowWin est)
 Log Kaw used: -9.399 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.989
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.3761
 Biowin2 (Non-Linear Model) : 0.9969
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.8365 (days )
 Biowin4 (Primary Survey Model) : 4.5114 (hours-days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9410
 Biowin6 (MITI Non-Linear Model): 0.9531
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0824
 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): 3.15E-005 Pa (2.36E-007 mm Hg)
 Log Koa (Koawin est ): 7.989
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0953 
 Octanol/air (Koa) model: 2.39E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.775 
 Mackay model : 0.884 
 Octanol/air (Koa) model: 0.00191 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 31.9098 E-12 cm3/molecule-sec
 Half-Life = 0.335 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.022 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.83 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 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: -1.41 (estimated)

 Volatilization from Water:
 Henry LC: 9.77E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.724E+007 hours (3.218E+006 days)
 Half-Life from Model Lake : 8.426E+008 hours (3.511E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 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 0.0054 8.04 1000 
 Water 26.8 55.9 1000 
 Soil 73.2 112 1000 
 Sediment 0.0344 503 0 
 Persistence Time: 123 hr




 

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