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CAS Number: 68227-80-5

SMILES : S(=O)(=O)(O([Na]))C(C(=O)O([Na]))CC(=O)OCCOCCNC(=O)CCCCCCCC=CCCCCCCCC

CHEM : Butanedioic acid, sulfo-, 4-[2-[2-[(1-oxo-9-octadecenyl)amino]ethoxy]

ethyl] ester, disodium salt, (Z)-

MOL FOR: C26 H45 N1 O9 S1 Na2

MOL WT : 593.69

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Physical Property Inputs:

------------------------------ EPI SUMMARY (v3.20) --------------------------

Water Solubility (mg/L): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = -0.55

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

Boiling Pt (deg C): 880.44 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.85E-022 (Modified Grain method)

VP (Pa, 25 deg C) : 5.14E-020 (Modified Grain method)

Subcooled liquid VP: 1.97E-018 mm Hg (25 deg C, Mod-Grain method)

: 2.63E-016 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 46.06

log Kow used: -0.55 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.036274 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Amides

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

Bond Method : 1.68E-022 atm-m3/mole (1.70E-017 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: 6.530E-024 atm-m3/mole (6.616E-019 Pa-m3/mole)

VP: 3.85E-022 mm Hg (source: MPBPVP)

WS: 46.1 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.55 (KowWin est)

Log Kaw used: -20.163 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 19.613

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8123

Biowin2 (Non-Linear Model) : 0.9996

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9172 (weeks )

Biowin4 (Primary Survey Model) : 4.3110 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6307

Biowin6 (MITI Non-Linear Model): 0.2999

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1532

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): 2.63E-016 Pa (1.97E-018 mm Hg)

Log Koa (Koawin est ): 19.613

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

Mackay model : 1.14E+010

Octanol/air (Koa) model: 1.01E+007

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 = 113.9257 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 121.5257 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.127 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.056 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

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 : 605.9 L/kg (MCI method)

Log Koc: 2.782 (MCI method)

Koc : 0.4674 L/kg (Kow method)

Log Koc: -0.330 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.670E-002 L/mol-sec

Kb Half-Life at pH 8: 218.566 days

Kb Half-Life at pH 7: 5.984 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) = -1.9737 days (HL = 0.01062 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.084 (BCF = 12.12)

Log BAF Arnot-Gobas method (upper trophic) = 1.084 (BAF = 12.12)

log Kow used: 5.41 (estimated)

Volatilization from Water:

Henry LC: 1.68E-022 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 8.491E+018 hours (3.538E+017 days)

Half-Life from Model Lake : 9.263E+019 hours (3.86E+018 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 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 0.00405 1.09 1000

Water 16.9 360 1000

Soil 82.7 720 1000

Sediment 0.389 3.24e+003 0

Persistence Time: 759 hr

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