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CAS Number: 68479-64-1
SMILES : S(=O)(=O)(O([Na]))C(C(=O)O([Na]))CC(=O)OCCNC(=O)CCCCCCCC=CCCCCCCCC
CHEM : Butanedioic acid, sulfo-, mono[2-[(1-oxo-9-octadecenyl)amino]ethyl] e
ster, disodium salt, (Z)-
MOL FOR: C24 H41 N1 O8 S1 Na2
MOL WT : 549.64
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -0.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 845.18 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.65E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 4.87E-019 (Modified Grain method)
Subcooled liquid VP: 1.87E-017 mm Hg (25 deg C, Mod-Grain method)
: 2.49E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 52.02
log Kow used: -0.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.021162 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters-acid
Amides -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.08E-020 atm-m3/mole (1.10E-015 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: 5.074E-023 atm-m3/mole (5.142E-018 Pa-m3/mole)
VP: 3.65E-021 mm Hg (source: MPBPVP)
WS: 52 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.27 (KowWin est)
Log Kaw used: -18.355 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.085
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1806
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0232 (weeks )
Biowin4 (Primary Survey Model) : 4.3843 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6615
Biowin6 (MITI Non-Linear Model): 0.4188
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3585
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): 2.49E-015 Pa (1.87E-017 mm Hg)
Log Koa (Koawin est ): 18.085
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.2E+009
Octanol/air (Koa) model: 2.99E+005
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 = 91.2173 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 98.8173 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.407 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.299 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 : 744.8 L/kg (MCI method)
Log Koc: 2.872 (MCI method)
Koc : 0.8226 L/kg (Kow method)
Log Koc: -0.085 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.233E-002 L/mol-sec
Kb Half-Life at pH 8: 359.238 days
Kb Half-Life at pH 7: 9.835 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) = -1.8015 days (HL = 0.01579 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.066 (BCF = 11.63)
Log BAF Arnot-Gobas method (upper trophic) = 1.066 (BAF = 11.63)
log Kow used: 5.69 (estimated)
Volatilization from Water:
Henry LC: 1.08E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.271E+017 hours (5.296E+015 days)
Half-Life from Model Lake : 1.386E+018 hours (5.777E+016 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 0.0228 1.21 1000
Water 18 360 1000
Soil 81.5 720 1000
Sediment 0.494 3.24e+003 0
Persistence Time: 692 hr