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CAS Number: 35641-59-9

SMILES : CC(C)(CS(=O)(=O)O([Na]))NC(=O)C=C

CHEM :

MOL FOR: C7 H12 N1 O4 S1 Na1

MOL WT : 229.23

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = -4.34

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

Boiling Pt (deg C): 602.23 (Adapted Stein & Brown method)

Melting Pt (deg C): 260.35 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.72E-013 (Modified Grain method)

VP (Pa, 25 deg C) : 2.3E-011 (Modified Grain method)

Subcooled liquid VP: 6.45E-011 mm Hg (25 deg C, Mod-Grain method)

: 8.6E-009 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 1e+006

log Kow used: -4.34 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 79831 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Acrylamides

Amides

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

Bond Method : 5.20E-015 atm-m3/mole (5.27E-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: 5.188E-020 atm-m3/mole (5.257E-015 Pa-m3/mole)

VP: 1.72E-013 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: -4.34 (KowWin est)

Log Kaw used: -12.672 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.332

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7835

Biowin2 (Non-Linear Model) : 0.9996

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6674 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7779 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3586

Biowin6 (MITI Non-Linear Model): 0.1654

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4197

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): 8.6E-009 Pa (6.45E-011 mm Hg)

Log Koa (Koawin est ): 8.332

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

Mackay model : 349

Octanol/air (Koa) model: 5.27E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 0.0042

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 16.1884 E-12 cm3/molecule-sec

Half-Life = 0.661 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.929 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec

Half-Life = 6.549 Days (at 7E11 mol/cm3)

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

0.0042 (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 : 0.03155 L/kg (Kow method)

Log Koc: -1.501 (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) = -2.8254 days (HL = 0.001495 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8931)

log Kow used: -2.19 (estimated)

Volatilization from Water:

Henry LC: 5.2E-015 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.705E+011 hours (7.103E+009 days)

Half-Life from Model Lake : 1.86E+012 hours (7.749E+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 0.00151 14.4 1000

Water 35 900 1000

Soil 64.9 1.8e+003 1000

Sediment 0.0836 8.1e+003 0

Persistence Time: 1.15e+003 hr

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