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CAS Number: 137-16-6
SMILES : [Na]OC(=O)CN(C)C(=O)CCCCCCCCCCC
CHEM : Glycine, N-methyl-N-(1-oxododecyl)-, sodium salt
MOL FOR: C15 H28 N1 O3 Na1
MOL WT : 293.39
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 598.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 258.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.19E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 2.93E-011 (Modified Grain method)
Subcooled liquid VP: 7.87E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.05E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6490
log Kow used: 0.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 29.131 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.37E-010 atm-m3/mole (1.38E-005 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: 1.303E-017 atm-m3/mole (1.320E-012 Pa-m3/mole)
VP: 2.19E-013 mm Hg (source: MPBPVP)
WS: 6.49E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.37 (KowWin est)
Log Kaw used: -8.252 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.622
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0096
Biowin2 (Non-Linear Model) : 0.9870
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2081 (weeks )
Biowin4 (Primary Survey Model) : 4.3162 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7569
Biowin6 (MITI Non-Linear Model): 0.8137
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2640
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): 1.05E-008 Pa (7.87E-011 mm Hg)
Log Koa (Koawin est ): 8.622
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 286
Octanol/air (Koa) model: 0.000103
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.00816
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.2942 E-12 cm3/molecule-sec
Half-Life = 0.321 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.855 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.00816 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 178.8 L/kg (MCI method)
Log Koc: 2.252 (MCI method)
Koc : 2.056 L/kg (Kow method)
Log Koc: 0.313 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8342 days (HL = 0.1465 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.779 (BCF = 60.08)
Log BAF Arnot-Gobas method (upper trophic) = 1.779 (BAF = 60.08)
log Kow used: 4.10 (estimated)
Volatilization from Water:
Henry LC: 1.37E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.32E+006 hours (3.05E+005 days)
Half-Life from Model Lake : 7.986E+007 hours (3.327E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.86 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 0.486 7.71 1000
Water 23.6 360 1000
Soil 75.7 720 1000
Sediment 0.207 3.24e+003 0
Persistence Time: 525 hr