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CAS Num: 000050-21-5
SMILES : O=C(O)C(O)C
CHEM : Propanoic acid, 2-hydroxy-
MOL FOR: C3 H6 O3
MOL WT : 90.08
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -0.65
Log Kow (Exper. database match) = -0.72
Exper. Ref: HANSCH,C ET AL. (1995)
Log Kow (Exper. database match) = -0.72
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 204.20 (Adapted Stein & Brown method)
Melting Pt (deg C): 22.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0286 (Modified Grain method)
VP (Pa, 25 deg C) : 3.81 (Modified Grain method)
MP (exp database): 52.8 deg C
BP (exp database): 122 @ 14.5 mm Hg deg C
VP (exp database): 8.14E-02 mm Hg (1.09E+001 Pa) at 25 deg C
Subcooled liquid VP: 0.153 mm Hg (25 deg C, exp database VP )
: 20.4 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -0.72 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L ( deg C)
Exper. Ref: MERCK INDEX (2001)
Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
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 : 1.13E-007 atm-m3/mole (1.15E-002 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 8.13E-08 atm-m3/mole (8.24E-003 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.390E-009 atm-m3/mole (3.435E-004 Pa-m3/mole)
VP: 0.0286 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: -0.72 (exp database)
Log Kaw used: -5.478 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.758
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9361
Biowin2 (Non-Linear Model) : 0.9704
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5247 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2328 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7362
Biowin6 (MITI Non-Linear Model): 0.8791
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9102
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): 20.4 Pa (0.153 mm Hg)
Log Koa (Koawin est ): 4.758
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.47E-007
Octanol/air (Koa) model: 1.41E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.31E-006
Mackay model : 1.18E-005
Octanol/air (Koa) model: 1.12E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.9198 E-12 cm3/molecule-sec
Half-Life = 1.807 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.682 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.54E-006 (Junge-Pankow, Mackay avg)
1.12E-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 : 0.2218 L/kg (Kow method)
Log Koc: -0.654 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6167 days (HL = 0.02417 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.044 (BCF = 0.903)
Log BAF Arnot-Gobas method (upper trophic) = -0.044 (BAF = 0.903)
log Kow used: -0.72 (expkow database)
Volatilization from Water:
Henry LC: 8.13E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 6836 hours (284.8 days)
Half-Life from Model Lake : 7.465E+004 hours (3111 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 1.87 43.4 1000
Water 36.3 208 1000
Soil 61.8 416 1000
Sediment 0.0641 1.87e+003 0
Persistence Time: 324 hr