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CAS Number: 79-14-1
SMILES : O=C(O)CO
CHEM : Acetic acid, hydroxy-
MOL FOR: C2 H4 O3
MOL WT : 76.05
------------------------------ 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) = -1.07
Log Kow (Exper. database match) = -1.11
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 202.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 23.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.017 (Modified Grain method)
VP (Pa, 25 deg C) : 2.27 (Modified Grain method)
MP (exp database): 79.5 deg C
VP (exp database): 2.00E-02 mm Hg (2.67E+000 Pa) at 25 deg C
Subcooled liquid VP: 0.0692 mm Hg (25 deg C, exp database VP )
: 9.22 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: -1.11 (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 : 8.54E-008 atm-m3/mole (8.66E-003 Pa-m3/mole)
Group Method: 6.29E-011 atm-m3/mole (6.37E-006 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: 1.701E-009 atm-m3/mole (1.724E-004 Pa-m3/mole)
VP: 0.017 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: -1.11 (exp database)
Log Kaw used: -5.457 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.347
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9428
Biowin2 (Non-Linear Model) : 0.9756
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5557 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2530 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8776
Biowin6 (MITI Non-Linear Model): 0.9478
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1816
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): 9.23 Pa (0.0692 mm Hg)
Log Koa (Koawin est ): 4.347
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.25E-007
Octanol/air (Koa) model: 5.46E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.17E-005
Mackay model : 2.6E-005
Octanol/air (Koa) model: 4.37E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.1118 E-12 cm3/molecule-sec
Half-Life = 3.437 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 41.247 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.89E-005 (Junge-Pankow, Mackay avg)
4.37E-007 (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 : 0.135 L/kg (Kow method)
Log Koc: -0.870 (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) = -1.7303 days (HL = 0.01861 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8965)
Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8965)
log Kow used: -1.11 (expkow database)
Volatilization from Water:
Henry LC: 8.54E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5980 hours (249.1 days)
Half-Life from Model Lake : 6.53E+004 hours (2721 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 2.14 82.5 1000
Water 35.6 208 1000
Soil 62.2 416 1000
Sediment 0.063 1.87e+003 0
Persistence Time: 337 hr