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CAS Number: 37451-77-7

SMILES : S(=O)(=O)(O)C(C(=O)O)CC(=O)OCCCCCCCCCCCC

CHEM :

MOL FOR: C16 H30 O7 S1

MOL WT : 366.47

------------------------------ 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) = 4.48

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

Boiling Pt (deg C): 512.21 (Adapted Stein & Brown method)

Melting Pt (deg C): 218.30 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.84E-013 (Modified Grain method)

VP (Pa, 25 deg C) : 9.11E-011 (Modified Grain method)

Subcooled liquid VP: 7.9E-011 mm Hg (25 deg C, Mod-Grain method)

: 1.05E-008 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.1613

log Kow used: 4.48 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 13343 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters-acid

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

Bond Method : 6.68E-015 atm-m3/mole (6.77E-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: 2.045E-012 atm-m3/mole (2.072E-007 Pa-m3/mole)

VP: 6.84E-013 mm Hg (source: MPBPVP)

WS: 0.161 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.48 (KowWin est)

Log Kaw used: -12.564 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 17.044

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) : 0.6895

Biowin6 (MITI Non-Linear Model): 0.6457

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9434

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): 1.05E-008 Pa (7.9E-011 mm Hg)

Log Koa (Koawin est ): 17.044

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

Mackay model : 285

Octanol/air (Koa) model: 2.72E+004

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 18.6774 E-12 cm3/molecule-sec

Half-Life = 0.573 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.872 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 36.42 L/kg (MCI method)

Log Koc: 1.561 (MCI method)

Koc : 370 L/kg (Kow method)

Log Koc: 2.568 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 6.369E-003 L/mol-sec

Kb Half-Life at pH 8: 3.448 years

Kb Half-Life at pH 7: 34.482 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.850 (BCF = 70.79 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1010 days (HL = 0.07924 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.533 (BCF = 34.1)

Log BAF Arnot-Gobas method (upper trophic) = 1.533 (BAF = 34.1)

log Kow used: 4.48 (estimated)

Volatilization from Water:

Henry LC: 6.68E-015 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.678E+011 hours (6.991E+009 days)

Half-Life from Model Lake : 1.83E+012 hours (7.627E+010 days)

Removal In Wastewater Treatment:

Total removal: 54.97 percent

Total biodegradation: 0.51 percent

Total sludge adsorption: 54.46 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 0.00334 13.7 1000

Water 23.1 208 1000

Soil 76.8 416 1000

Sediment 0.0701 1.87e+003 0

Persistence Time: 438 hr

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