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CAS Number: 867-56-1
SMILES : O([Na])C(=O)C(O)C
CHEM :
MOL FOR: C3 H5 O3 Na1
MOL WT : 112.06
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = -4.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 436.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 174.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.52E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 2.03E-006 (Modified Grain method)
MP (exp database): < 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -4.77 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L ( deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.14E-007 atm-m3/mole (1.15E-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: 2.241E-015 atm-m3/mole (2.271E-010 Pa-m3/mole)
VP: 1.52E-008 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: -4.77 (KowWin est)
Log Kaw used: -5.332 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 0.562
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): 2.03E-006 Pa (1.52E-008 mm Hg)
Log Koa (Koawin est ): 0.562
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.48
Octanol/air (Koa) model: 8.95E-013
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.982
Mackay model : 0.992
Octanol/air (Koa) model: 7.16E-011
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.4122 E-12 cm3/molecule-sec
Half-Life = 4.434 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 53.210 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.987 (Junge-Pankow, Mackay avg)
7.16E-011 (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 : 0.001276 L/kg (Kow method)
Log Koc: -2.894 (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) = -2.0534 days (HL = 0.008843 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8983)
Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8983)
log Kow used: -0.72 (expkow database)
Volatilization from Water:
Henry LC: 1.14E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5438 hours (226.6 days)
Half-Life from Model Lake : 5.941E+004 hours (2475 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.38 106 1000
Water 35.4 208 1000
Soil 62.1 416 1000
Sediment 0.0627 1.87e+003 0
Persistence Time: 337 hr