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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