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CAS Number: 29923-31-7
SMILES : [Na]OC(=O)CCC(C(=O)O)NC(=O)CCCCCCCCCCC
CHEM : L-Glutamic acid, N-(1-oxododecyl)-, monosodium salt
MOL FOR: C17 H30 N1 O5 Na1
MOL WT : 351.42
------------------------------ 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) = 0.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 726.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 318.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.61E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 2.15E-015 (Modified Grain method)
Subcooled liquid VP: 3.24E-014 mm Hg (25 deg C, Mod-Grain method)
: 4.33E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3786
log Kow used: 0.24 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 141.46 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.15E-016 atm-m3/mole (8.26E-011 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: 1.966E-021 atm-m3/mole (1.992E-016 Pa-m3/mole)
VP: 1.61E-017 mm Hg (source: MPBPVP)
WS: 3.79E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.24 (KowWin est)
Log Kaw used: -13.477 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.717
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0547
Biowin2 (Non-Linear Model) : 0.9845
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4445 (days-weeks )
Biowin4 (Primary Survey Model) : 4.6181 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7637
Biowin6 (MITI Non-Linear Model): 0.7762
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3905
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): 4.32E-012 Pa (3.24E-014 mm Hg)
Log Koa (Koawin est ): 13.717
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.94E+005
Octanol/air (Koa) model: 12.8
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.6762 E-12 cm3/molecule-sec
Half-Life = 0.338 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.052 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2833 L/kg (MCI method)
Log Koc: 3.452 (MCI method)
Koc : 1.832 L/kg (Kow method)
Log Koc: 0.263 (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) = -1.2100 days (HL = 0.06166 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.388 (BCF = 24.45)
Log BAF Arnot-Gobas method (upper trophic) = 1.388 (BAF = 24.45)
log Kow used: 3.46 (estimated)
Volatilization from Water:
Henry LC: 8.15E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.347E+012 hours (5.611E+010 days)
Half-Life from Model Lake : 1.469E+013 hours (6.121E+011 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 0.544 8.1 1000
Water 22 208 1000
Soil 76.2 416 1000
Sediment 1.29 1.87e+003 0
Persistence Time: 364 hr