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CAS Number: 6628-37-1

SMILES : O=S(c1cc(C(=O)(c2ccccc2))c(O)cc1OC)(O([Na]))=O


MOL FOR: C14 H11 O6 S1 Na1

MOL WT : 330.29

------------------------------ 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) = -1.42

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 698.28 (Adapted Stein & Brown method)

Melting Pt (deg C): 305.22 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.42E-018 (Modified Grain method)

VP (Pa, 25 deg C) : 8.55E-016 (Modified Grain method)

Subcooled liquid VP: 8.77E-015 mm Hg (25 deg C, Mod-Grain method)

: 1.17E-012 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 5.049e+005

log Kow used: -1.42 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 397.72 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 7.06E-015 atm-m3/mole (7.15E-010 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: 5.526E-024 atm-m3/mole (5.599E-019 Pa-m3/mole)

VP: 6.42E-018 mm Hg (source: MPBPVP)

WS: 5.05E+005 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: -1.42 (KowWin est)

Log Kaw used: -12.540 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.120

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7596

Biowin2 (Non-Linear Model) : 0.8914

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6579 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5240 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2522

Biowin6 (MITI Non-Linear Model): 0.1005

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2033

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): 1.17E-012 Pa (8.77E-015 mm Hg)

Log Koa (Koawin est ): 11.120

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 2.57E+006

Octanol/air (Koa) model: 0.0324

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 0.721

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 74.3812 E-12 cm3/molecule-sec

Half-Life = 0.144 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.726 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)

0.721 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 66.91 L/kg (MCI method)

Log Koc: 1.825 (MCI method)

Koc : 3.614 L/kg (Kow method)

Log Koc: 0.558 (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) = -2.2613 days (HL = 0.005479 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.028 (BCF = 0.9374)

Log BAF Arnot-Gobas method (upper trophic) = -0.028 (BAF = 0.9374)

log Kow used: 0.37 (estimated)

Volatilization from Water:

Henry LC: 7.06E-015 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.507E+011 hours (6.28E+009 days)

Half-Life from Model Lake : 1.644E+012 hours (6.851E+010 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 0.142 3.45 1000

Water 25.2 900 1000

Soil 74.5 1.8e+003 1000

Sediment 0.129 8.1e+003 0

Persistence Time: 968 hr

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