This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 13419-59-5
SMILES : S(=O)(=O)(O([Na]))C(C(=O)O([Na]))CC(=O)O([Na])
CHEM : Butanedioic acid, sulfo-, trisodium salt
MOL FOR: C4 H3 O7 S1 Na3
MOL WT : 264.09
------------------------------ 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) = -2.80
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 514.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 219.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.98E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.33E-008 (Modified Grain method)
Subcooled liquid VP: 1.19E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.58E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.314e+005
log Kow used: -2.80 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.7139e+005 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 : 9.36E-019 atm-m3/mole (9.48E-014 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: 8.039E-017 atm-m3/mole (8.145E-012 Pa-m3/mole)
VP: 9.98E-011 mm Hg (source: MPBPVP)
WS: 4.31E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -2.80 (KowWin est)
Log Kaw used: -16.417 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.617
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9070
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.6831 (days-weeks )
Biowin4 (Primary Survey Model) : 4.5101 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4837
Biowin6 (MITI Non-Linear Model): 0.3553
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0698
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.59E-006 Pa (1.19E-008 mm Hg)
Log Koa (Koawin est ): 13.617
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.89
Octanol/air (Koa) model: 10.2
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.986
Mackay model : 0.993
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.0959 E-12 cm3/molecule-sec
Half-Life = 9.760 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 117.125 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.99 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 0.04045 L/kg (Kow method)
Log Koc: -1.393 (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) = -2.8757 days (HL = 0.001331 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8933)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8933)
log Kow used: -1.79 (estimated)
Volatilization from Water:
Henry LC: 9.36E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.017E+015 hours (4.235E+013 days)
Half-Life from Model Lake : 1.109E+016 hours (4.621E+014 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 3.36e-009 234 1000
Water 28.1 208 1000
Soil 71.8 416 1000
Sediment 0.0592 1.87e+003 0
Persistence Time: 414 hr