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CAS Number: 27501-55-9

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

CHEM : Butanedioic acid, sulfo-, 1,4-dinonyl ester, ammonium salt

MOL FOR: C22 H42 O7 S1

MOL WT : 450.64

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 7.22

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

Boiling Pt (deg C): 520.40 (Adapted Stein & Brown method)

Melting Pt (deg C): 202.61 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.88E-013 (Modified Grain method)

VP (Pa, 25 deg C) : 7.84E-011 (Modified Grain method)

Subcooled liquid VP: 4.43E-011 mm Hg (25 deg C, Mod-Grain method)

: 5.9E-009 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 8.878e-005

log Kow used: 7.22 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4.0147 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters-acid

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

Bond Method : 8.82E-012 atm-m3/mole (8.94E-007 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: 3.927E-009 atm-m3/mole (3.979E-004 Pa-m3/mole)

VP: 5.88E-013 mm Hg (source: MPBPVP)

WS: 8.88E-005 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.22 (KowWin est)

Log Kaw used: -9.443 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 16.663

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2066

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2730 (days-weeks )

Biowin4 (Primary Survey Model) : 4.3708 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8492

Biowin6 (MITI Non-Linear Model): 0.8388

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6612

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): 5.91E-009 Pa (4.43E-011 mm Hg)

Log Koa (Koawin est ): 16.663

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

Mackay model : 508

Octanol/air (Koa) model: 1.13E+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 = 24.5009 E-12 cm3/molecule-sec

Half-Life = 0.437 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.239 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 : 2971 L/kg (MCI method)

Log Koc: 3.473 (MCI method)

Koc : 6.131E+004 L/kg (Kow method)

Log Koc: 4.788 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.289E-002 L/mol-sec

Kb Half-Life at pH 8: 350.415 days

Kb Half-Life at pH 7: 9.594 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) = -1.2148 days (HL = 0.06098 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.817 (BCF = 6.555)

Log BAF Arnot-Gobas method (upper trophic) = 0.817 (BAF = 6.568)

log Kow used: 7.22 (estimated)

Volatilization from Water:

Henry LC: 8.82E-012 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.409E+008 hours (5.871E+006 days)

Half-Life from Model Lake : 1.537E+009 hours (6.405E+007 days)

Removal In Wastewater Treatment:

Total removal: 93.92 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.14 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 0.824 10.5 1000

Water 22.9 208 1000

Soil 75.5 416 1000

Sediment 0.768 1.87e+003 0

Persistence Time: 347 hr

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