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CAS Number: 53910-28-4

SMILES : C(C(C1C(=C(C(=O)O1)OS(=O)(=O)O([Na]))O([Na]))O)O

CHEM :

MOL FOR: C6 H6 O9 S1 Na2

MOL WT : 300.15

------------------------------ 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) = -10.65

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

Boiling Pt (deg C): 680.73 (Adapted Stein & Brown method)

Melting Pt (deg C): 297.02 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.06E-020 (Modified Grain method)

VP (Pa, 25 deg C) : 9.41E-018 (Modified Grain method)

Subcooled liquid VP: 7.59E-017 mm Hg (25 deg C, Mod-Grain method)

: 1.01E-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): 1e+006

log Kow used: -10.65 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Vinyl/Allyl Alcohols

Vinyl/Allyl Esters

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

Bond Method : 2.06E-019 atm-m3/mole (2.09E-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: 2.788E-026 atm-m3/mole (2.825E-021 Pa-m3/mole)

VP: 7.06E-020 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: -10.65 (KowWin est)

Log Kaw used: -17.075 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.425

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2760

Biowin2 (Non-Linear Model) : 0.9989

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2532 (days-weeks )

Biowin4 (Primary Survey Model) : 4.0954 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7883

Biowin6 (MITI Non-Linear Model): 0.6876

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.3058

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): 1.01E-014 Pa (7.59E-017 mm Hg)

Log Koa (Koawin est ): 6.425

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

Mackay model : 2.96E+008

Octanol/air (Koa) model: 6.53E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 5.22E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 55.5169 E-12 cm3/molecule-sec

Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.312 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec

Half-Life = 1.007 Days (at 7E11 mol/cm3)

Half-Life = 24.179 Hrs

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

5.22E-005 (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 : 2.029E-006 L/kg (Kow method)

Log Koc: -5.693 (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) = -5.4504 days (HL = 3.545e-006 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)

log Kow used: -6.85 (estimated)

Volatilization from Water:

Henry LC: 2.06E-019 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.924E+015 hours (2.052E+014 days)

Half-Life from Model Lake : 5.372E+016 hours (2.238E+015 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 0.134 3.88 1000

Water 29.8 208 1000

Soil 70 416 1000

Sediment 0.0628 1.87e+003 0

Persistence Time: 369 hr

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