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CAS Number: 13192-12-6



MOL FOR: C16 H28 O7 S1 Na2

MOL WT : 410.44

------------------------------ 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) = -1.55

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

Boiling Pt (deg C): 645.55 (Adapted Stein & Brown method)

Melting Pt (deg C): 280.59 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.02E-015 (Modified Grain method)

VP (Pa, 25 deg C) : 9.36E-013 (Modified Grain method)

Subcooled liquid VP: 4.69E-012 mm Hg (25 deg C, Mod-Grain method)

: 6.26E-010 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 4929

log Kow used: -1.55 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.8794 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 6.74E-015 atm-m3/mole (6.82E-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: 7.692E-019 atm-m3/mole (7.793E-014 Pa-m3/mole)

VP: 7.02E-015 mm Hg (source: MPBPVP)

WS: 4.93E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: -1.55 (KowWin est)

Log Kaw used: -12.560 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.010

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0367

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3851 (days-weeks )

Biowin4 (Primary Survey Model) : 4.3797 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5404

Biowin6 (MITI Non-Linear Model): 0.4161

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6460

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): 6.25E-010 Pa (4.69E-012 mm Hg)

Log Koa (Koawin est ): 11.010

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

Mackay model : 4.8E+003

Octanol/air (Koa) model: 0.0251

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 0.668

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 18.3154 E-12 cm3/molecule-sec

Half-Life = 0.584 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.008 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

0.668 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 33.56 L/kg (MCI method)

Log Koc: 1.526 (MCI method)

Koc : 0.1709 L/kg (Kow method)

Log Koc: -0.767 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 4.189E-003 L/mol-sec

Kb Half-Life at pH 8: 5.243 years

Kb Half-Life at pH 7: 52.431 years

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

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) = -1.5548 days (HL = 0.02787 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.102 (BCF = 12.66)

Log BAF Arnot-Gobas method (upper trophic) = 1.102 (BAF = 12.66)

log Kow used: 4.41 (estimated)

Volatilization from Water:

Henry LC: 6.74E-015 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.76E+011 hours (7.333E+009 days)

Half-Life from Model Lake : 1.92E+012 hours (7.999E+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 0.0748 14 1000

Water 23.7 208 1000

Soil 76.2 416 1000

Sediment 0.0697 1.87e+003 0

Persistence Time: 428 hr

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