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CAS Num: 000868-18-8
SMILES : [Na]OC(=O)C(O)C(O)C(=O)O[Na]
CHEM : Butanedioic acid, 2,3-dihydroxy- [R-(R*,R*)]-, disodium salt
MOL FOR: C4 H4 O6 Na2
MOL WT : 194.05
------------------------------ 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) = -1.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 491.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 196.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.74E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 2.32E-010 (Modified Grain method)
Subcooled liquid VP: 1.12E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.49E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.961e+005
log Kow used: -1.08 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+005 mg/L ( deg C)
Exper. Ref: MERCK INDEX (1996); approx.
Water Sol (Exper. database match) = 2.5e+005 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 v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.33E-010 atm-m3/mole (1.34E-005 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: 1.122E-018 atm-m3/mole (1.136E-013 Pa-m3/mole)
VP: 1.74E-012 mm Hg (source: MPBPVP)
WS: 3.96E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.08 (KowWin est)
Log Kaw used: -8.265 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.185
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1389
Biowin2 (Non-Linear Model) : 0.9879
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.9166 (days )
Biowin4 (Primary Survey Model) : 4.6612 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8489
Biowin6 (MITI Non-Linear Model): 0.9064
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1435
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): 1.49E-008 Pa (1.12E-010 mm Hg)
Log Koa (Koawin est ): 7.185
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 201
Octanol/air (Koa) model: 3.76E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.000301
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.4581 E-12 cm3/molecule-sec
Half-Life = 1.960 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.516 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.000301 (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 : 0.05438 L/kg (Kow method)
Log Koc: -1.265 (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) = -2.8481 days (HL = 0.001419 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8949)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8949)
log Kow used: -1.00 (estimated)
Volatilization from Water:
Henry LC: 1.33E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.132E+006 hours (2.555E+005 days)
Half-Life from Model Lake : 6.69E+007 hours (2.787E+006 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 5.44 47 1000
Water 28.1 55.9 1000
Soil 66.5 112 1000
Sediment 0.0366 503 0
Persistence Time: 108 hr