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CAS Number: 43154-85-4
SMILES : S(=O)(=O)(O([Na]))C(CC(=O)O([Na]))C(=O)OC(C)CNC(=O)CCCCCCCC=CCCCCCCCC
CHEM : Butanedioic acid, sulfo-, 1-[1-methyl-2-[(1-oxo-9-octadecenyl)amino]e
thyl] ester, disodium salt
MOL FOR: C25 H43 N1 O8 S1 Na2
MOL WT : 563.66
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) = 0.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 849.79 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.72E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 3.63E-019 (Modified Grain method)
Subcooled liquid VP: 1.4E-017 mm Hg (25 deg C, Mod-Grain method)
: 1.86E-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): 18.55
log Kow used: 0.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.010561 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.44E-020 atm-m3/mole (1.45E-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: 1.087E-022 atm-m3/mole (1.102E-017 Pa-m3/mole)
VP: 2.72E-021 mm Hg (source: MPBPVP)
WS: 18.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.15 (KowWin est)
Log Kaw used: -18.230 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.380
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1740
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9922 (weeks )
Biowin4 (Primary Survey Model) : 4.3641 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5201
Biowin6 (MITI Non-Linear Model): 0.2240
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0871
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): 1.87E-015 Pa (1.4E-017 mm Hg)
Log Koa (Koawin est ): 18.380
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.61E+009
Octanol/air (Koa) model: 5.89E+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 = 93.3644 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 100.9644 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.375 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.271 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 : 1195 L/kg (MCI method)
Log Koc: 3.077 (MCI method)
Koc : 1.405 L/kg (Kow method)
Log Koc: 0.148 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.285E-002 L/mol-sec
Kb Half-Life at pH 8: 244.164 days
Kb Half-Life at pH 7: 6.685 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) = -1.6795 days (HL = 0.02092 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.009 (BCF = 10.21)
Log BAF Arnot-Gobas method (upper trophic) = 1.009 (BAF = 10.21)
log Kow used: 6.10 (estimated)
Volatilization from Water:
Henry LC: 1.44E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.653E+016 hours (4.022E+015 days)
Half-Life from Model Lake : 1.053E+018 hours (4.388E+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 0.035 1.2 1000
Water 18.6 360 1000
Soil 80.6 720 1000
Sediment 0.77 3.24e+003 0
Persistence Time: 654 hr