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CAS Number: 31098-20-1

SMILES : C=CC(=O)OCCCS(=O)(=O)O(K)

CHEM :

MOL FOR: C6 H9 O5 S1 K1

MOL WT : 232.29

------------------------------ 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) = -3.65

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

Boiling Pt (deg C): 532.15 (Adapted Stein & Brown method)

Melting Pt (deg C): 227.62 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.79E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 3.73E-009 (Modified Grain method)

Subcooled liquid VP: 4.18E-009 mm Hg (25 deg C, Mod-Grain method)

: 5.57E-007 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: -3.65 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5450.9 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Acrylates-acid

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

Bond Method : Incomplete

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: 8.527E-018 atm-m3/mole (8.640E-013 Pa-m3/mole)

VP: 2.79E-011 mm Hg (source: MPBPVP)

WS: 1E+006 mg/L (source: WSKOWWIN)

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

Can Not Estimate (can not calculate HenryLC)

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9376

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1028 (weeks )

Biowin4 (Primary Survey Model) : 3.9736 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6449

Biowin6 (MITI Non-Linear Model): 0.6769

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8653

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): 5.57E-007 Pa (4.18E-009 mm Hg)

Log Koa (): not available

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

Mackay model : 5.38

Octanol/air (Koa) model: not available

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.995

Mackay model : 0.998

Octanol/air (Koa) model: not available

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 13.6050 E-12 cm3/molecule-sec

Half-Life = 0.786 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 9.434 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):

0.996 (Junge-Pankow, Mackay avg)

not available (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 : 0.06928 L/kg (Kow method)

Log Koc: -1.159 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 2.071E-002 L/mol-sec

Kb Half-Life at pH 8: 1.061 years

Kb Half-Life at pH 7: 10.607 years

(Total Kb applies only to esters, carbmates, alkyl halides)

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) = -2.8888 days (HL = 0.001292 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8936)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8936)

log Kow used: -1.50 (estimated)

Volatilization from Water:

Henry LC: 8.53E-018 atm-m3/mole (calculated from VP/WS)

Half-Life from Model River: 1.046E+014 hours (4.36E+012 days)

Half-Life from Model Lake : 1.142E+015 hours (4.756E+013 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 5.83e-008 16.8 1000

Water 30.6 360 1000

Soil 69.4 720 1000

Sediment 0.0688 3.24e+003 0

Persistence Time: 640 hr

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