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: 34487-61-1
SMILES : O=S3(=O)OC(c2ccccc32)(c4ccc(O)cc4)c1ccc(O([Na]))cc1
CHEM : Phenol, 4,4 -(3H-2,1-benzoxathiol-3-ylidene)bis-, S,S-dioxide, monoso
dium salt
MOL FOR: C19 H13 O5 S1 Na1
MOL WT : 376.36
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 0.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 745.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 327.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.39E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 1.85E-017 (Modified Grain method)
Subcooled liquid VP: 3.63E-016 mm Hg (25 deg C, Mod-Grain method)
: 4.84E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5852
log Kow used: 0.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.4552 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.72E-017 atm-m3/mole (3.76E-012 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: 1.176E-023 atm-m3/mole (1.192E-018 Pa-m3/mole)
VP: 1.39E-019 mm Hg (source: MPBPVP)
WS: 5.85E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.52 (KowWin est)
Log Kaw used: -14.818 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.338
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6265
Biowin2 (Non-Linear Model) : 0.1268
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3167 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2624 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0475
Biowin6 (MITI Non-Linear Model): 0.0075
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4819
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): 4.84E-014 Pa (3.63E-016 mm Hg)
Log Koa (Koawin est ): 15.338
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.2E+007
Octanol/air (Koa) model: 535
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 66.8376 E-12 cm3/molecule-sec
Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.920 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.133E+005 L/kg (MCI method)
Log Koc: 5.329 (MCI method)
Koc : 51.03 L/kg (Kow method)
Log Koc: 1.708 (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 = 1.660 (BCF = 45.67 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0657 days (HL = 1.163 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.957 (BCF = 90.49)
Log BAF Arnot-Gobas method (upper trophic) = 1.957 (BAF = 90.49)
log Kow used: 3.02 (expkow database)
Volatilization from Water:
Henry LC: 3.72E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.053E+013 hours (1.272E+012 days)
Half-Life from Model Lake : 3.331E+014 hours (1.388E+013 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 0.063 3.84 1000
Water 5.3 900 1000
Soil 43.5 1.8e+003 1000
Sediment 51.1 8.1e+003 0
Persistence Time: 2.3e+003 hr