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CAS Number: 66161-62-4
SMILES : O([Na])C(=O)CN(CCO)CCNC(=O)CCCCCCCCCCC
CHEM : Glycine, N-(2-hydroxyethyl)-N-[2-[(1-oxododecyl)amino]ethyl]-, monoso
dium salt
MOL FOR: C18 H35 N2 O4 Na1
MOL WT : 366.48
------------------------------ 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) = -1.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 728.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 319.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.18E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 6.9E-019 (Modified Grain method)
Subcooled liquid VP: 1.08E-017 mm Hg (25 deg C, Mod-Grain method)
: 1.44E-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): 5810
log Kow used: -1.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2958.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.99E-018 atm-m3/mole (2.01E-013 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: 4.299E-025 atm-m3/mole (4.356E-020 Pa-m3/mole)
VP: 5.18E-021 mm Hg (source: MPBPVP)
WS: 5.81E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.62 (KowWin est)
Log Kaw used: -16.090 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.470
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9283
Biowin2 (Non-Linear Model) : 0.8993
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9518 (weeks )
Biowin4 (Primary Survey Model) : 4.0522 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8130
Biowin6 (MITI Non-Linear Model): 0.7733
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4946
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): 1.44E-015 Pa (1.08E-017 mm Hg)
Log Koa (Koawin est ): 14.470
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.08E+009
Octanol/air (Koa) model: 72.4
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 = 120.9812 E-12 cm3/molecule-sec
Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.061 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 66.56 L/kg (MCI method)
Log Koc: 1.823 (MCI method)
Koc : 0.05718 L/kg (Kow method)
Log Koc: -1.243 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
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) = -2.9156 days (HL = 0.001214 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.079 (BCF = 1.199)
Log BAF Arnot-Gobas method (upper trophic) = 0.079 (BAF = 1.199)
log Kow used: 1.17 (estimated)
Volatilization from Water:
Henry LC: 1.99E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.632E+014 hours (2.347E+013 days)
Half-Life from Model Lake : 6.144E+015 hours (2.56E+014 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 0.194 2.12 1000
Water 28.1 360 1000
Soil 71.6 720 1000
Sediment 0.128 3.24e+003 0
Persistence Time: 462 hr