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CAS Number: 26650-05-5
SMILES : S(=O)(=O)(O([Na]))C(C(=O)O([Na]))CC(=O)OCCNC(=O)CCCCCCCCC=C
CHEM : Butanedioic acid, sulfo-, 4-[2-[(1-oxo-10-undecenyl)amino]ethyl] este
r, disodium salt
MOL FOR: C17 H27 N1 O8 S1 Na2
MOL WT : 451.45
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = -3.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 759.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 333.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.31E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 1.74E-016 (Modified Grain method)
Subcooled liquid VP: 4.15E-015 mm Hg (25 deg C, Mod-Grain method)
: 5.53E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.638e+005
log Kow used: -3.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 46.686 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.26E-021 atm-m3/mole (1.28E-016 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: 4.751E-024 atm-m3/mole (4.814E-019 Pa-m3/mole)
VP: 1.31E-018 mm Hg (source: MPBPVP)
WS: 1.64E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -3.63 (KowWin est)
Log Kaw used: -19.288 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.658
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1189
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9419 (weeks )
Biowin4 (Primary Survey Model) : 4.2569 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6629
Biowin6 (MITI Non-Linear Model): 0.4847
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5263
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): 5.53E-013 Pa (4.15E-015 mm Hg)
Log Koa (Koawin est ): 15.658
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.42E+006
Octanol/air (Koa) model: 1.12E+003
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 = 53.0002 E-12 cm3/molecule-sec
Half-Life = 0.202 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.422 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
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 : 11.16 L/kg (MCI method)
Log Koc: 1.047 (MCI method)
Koc : 0.01139 L/kg (Kow method)
Log Koc: -1.943 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.9076 days (HL = 0.001237 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.518 (BCF = 3.297)
Log BAF Arnot-Gobas method (upper trophic) = 0.518 (BAF = 3.297)
log Kow used: 2.33 (estimated)
Volatilization from Water:
Henry LC: 1.26E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.873E+017 hours (4.114E+016 days)
Half-Life from Model Lake : 1.077E+019 hours (4.488E+017 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 1.62e-005 4 1000
Water 30 360 1000
Soil 70 720 1000
Sediment 0.0689 3.24e+003 0
Persistence Time: 645 hr