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CAS Number: 68003-46-3
SMILES : N(H)(H)(H)(H)OC(=O)CN(C)C(=O)CCCCCCCCCCC
CHEM : Glycine, N-methyl-N-(1-oxododecyl)-, ammonium salt
MOL FOR: C15 H32 N2 O3
MOL WT : 288.43
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 1.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 522.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 223.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.68E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 7.57E-009 (Modified Grain method)
Subcooled liquid VP: 7.47E-009 mm Hg (25 deg C, Mod-Grain method)
: 9.96E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1102
log Kow used: 1.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 21.56 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.54E-019 atm-m3/mole (6.62E-014 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: 1.956E-014 atm-m3/mole (1.982E-009 Pa-m3/mole)
VP: 5.68E-011 mm Hg (source: MPBPVP)
WS: 1.1E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.30 (KowWin est)
Log Kaw used: -16.573 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.873
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9288
Biowin2 (Non-Linear Model) : 0.9692
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8059 (weeks )
Biowin4 (Primary Survey Model) : 3.9061 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5158
Biowin6 (MITI Non-Linear Model): 0.5258
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3605
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): 9.96E-007 Pa (7.47E-009 mm Hg)
Log Koa (Koawin est ): 17.873
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.01
Octanol/air (Koa) model: 1.83E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.991
Mackay model : 0.996
Octanol/air (Koa) model: 1
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):
0.993 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 357.3 L/kg (MCI method)
Log Koc: 2.553 (MCI method)
Koc : 23.31 L/kg (Kow method)
Log Koc: 1.368 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.333E+001 L/mol-sec
Kb Half-Life at pH 8: 8.253 hours
Kb Half-Life at pH 7: 3.439 days
(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) = -1.6806 days (HL = 0.02086 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.250 (BCF = 1.777)
Log BAF Arnot-Gobas method (upper trophic) = 0.250 (BAF = 1.777)
log Kow used: 1.30 (estimated)
Volatilization from Water:
Henry LC: 6.54E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.52E+015 hours (6.335E+013 days)
Half-Life from Model Lake : 1.659E+016 hours (6.911E+014 days)
Removal In Wastewater Treatment:
Total removal: 1.93 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.83 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 2.03e-009 7.71 1000
Water 17 360 1000
Soil 82.7 720 1000
Sediment 0.254 3.24e+003 0
Persistence Time: 773 hr