Deltic Acid C3H2O3 structure

C3H2O3 structure
Molecular Formula C3H2O3
Average mass 86.046 Da
Density 2.6±0.1 g/cm3
Boiling Point 333.3±42.0 °C at 760 mmHg
Flash Point 169.6±24.4 °C
Molar Refractivity 16.7±0.3 cm3
Polarizability 6.6±0.5 10-24cm3
Surface Tension 322.5±3.0 dyne/cm
Molar Volume 33.0±3.0 cm3

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

Density: 2.6±0.1 g/cm3
Boiling Point: 333.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 66.8±6.0 kJ/mol
Flash Point: 169.6±24.4 °C
Index of Refraction: 2.023
Molar Refractivity: 16.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.09
ACD/LogD (pH 5.5): -3.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 6.6±0.5 10-24cm3
Surface Tension: 322.5±3.0 dyne/cm
Molar Volume: 33.0±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) = 0.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 263.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 56.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000404 (Modified Grain method)
Subcooled liquid VP: 0.000789 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): 5.687e+004
log Kow used: 0.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 65.473 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.37E-003 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 8.043E-010 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.41 (KowWin est)
Log Kaw used: -0.466 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 0.876
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0309
Biowin2 (Non-Linear Model) : 0.9726
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3065 (days-weeks )
Biowin4 (Primary Survey Model) : 3.9603 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8962
Biowin6 (MITI Non-Linear Model): 0.9470
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7097
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): 0.105 Pa (0.000789 mm Hg)
Log Koa (Koawin est ): 0.876
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.85E-005 
Octanol/air (Koa) model: 1.85E-012 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00103 
Mackay model : 0.00228 
Octanol/air (Koa) model: 1.48E-010 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.7550 E-12 cm3/molecule-sec
Half-Life = 0.778 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.331 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi): 0.00165 (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: 0.41 (estimated)
Volatilization from Water:
Henry LC: 0.00837 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.011 hours
Half-Life from Model Lake : 88.82 hours (3.701 days)
Removal In Wastewater Treatment:
Total removal: 76.75 percent
Total biodegradation: 0.04 percent
Total sludge adsorption: 0.61 percent
Total to Air: 76.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 22 16.7 1000 
Water 72.4 208 1000 
Soil 5.46 416 1000 
Sediment 0.128 1.87e+003 0 
Persistence Time: 68.6 hr

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