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CAS Number: 594-61-6
SMILES : O=C(O)C(O)(C)C
CHEM : Propanoic acid, 2-hydroxy-2-methyl-
MOL FOR: C4 H8 O3
MOL WT : 104.11
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -0.20
Log Kow (Exper. database match) = -0.36
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 206.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 33.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00911 (Modified Grain method)
VP (Pa, 25 deg C) : 1.21 (Modified Grain method)
MP (exp database): 82.5 deg C
BP (exp database): 212 deg C
VP (exp database): 8.75E-03 mm Hg (1.17E+000 Pa) at 25 deg C
Subcooled liquid VP: 0.0324 mm Hg (25 deg C, exp database VP )
: 4.32 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -0.36 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.51E-007 atm-m3/mole (1.53E-002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.248E-009 atm-m3/mole (1.264E-004 Pa-m3/mole)
VP: 0.00911 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.36 (exp database)
Log Kaw used: -5.209 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.849
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5867
Biowin2 (Non-Linear Model) : 0.6107
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1216 (weeks )
Biowin4 (Primary Survey Model) : 3.9297 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6520
Biowin6 (MITI Non-Linear Model): 0.7489
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5295
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): 4.32 Pa (0.0324 mm Hg)
Log Koa (Koawin est ): 4.849
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.94E-007
Octanol/air (Koa) model: 1.73E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.51E-005
Mackay model : 5.56E-005
Octanol/air (Koa) model: 1.39E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.6936 E-12 cm3/molecule-sec
Half-Life = 6.316 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 75.786 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.03E-005 (Junge-Pankow, Mackay avg)
1.39E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1 L/kg (MCI method)
Log Koc: 0.000 (MCI method)
Koc : 0.3509 L/kg (Kow method)
Log Koc: -0.455 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3426 days (HL = 0.04544 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.035 (BCF = 0.9231)
Log BAF Arnot-Gobas method (upper trophic) = -0.035 (BAF = 0.9231)
log Kow used: -0.36 (expkow database)
Volatilization from Water:
Henry LC: 1.51E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3957 hours (164.9 days)
Half-Life from Model Lake : 4.326E+004 hours (1802 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 2.35 152 1000
Water 40.4 360 1000
Soil 57.2 720 1000
Sediment 0.0756 3.24e+003 0
Persistence Time: 482 hr