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CAS Number: 128932-51-4
SMILES : c1ccc(cc1)CC(=O)NC(CCC(=O)O([Na]))C(=O)N
CHEM :
MOL FOR: C13 H15 N2 O4 Na1
MOL WT : 286.27
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = -3.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 723.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 317.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 2.67E-015 (Modified Grain method)
Subcooled liquid VP: 3.88E-014 mm Hg (25 deg C, Mod-Grain method)
: 5.17E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -3.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.459e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.25E-016 atm-m3/mole (1.27E-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: 7.533E-024 atm-m3/mole (7.633E-019 Pa-m3/mole)
VP: 2E-017 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -3.93 (KowWin est)
Log Kaw used: -14.292 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.362
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2975
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8185 (weeks )
Biowin4 (Primary Survey Model) : 4.1992 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3939
Biowin6 (MITI Non-Linear Model): 0.2764
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6075
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 5.17E-012 Pa (3.88E-014 mm Hg)
Log Koa (Koawin est ): 10.362
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.8E+005
Octanol/air (Koa) model: 0.00565
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.311
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.2197 E-12 cm3/molecule-sec
Half-Life = 0.424 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.089 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.311 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 24.61 L/kg (MCI method)
Log Koc: 1.391 (MCI method)
Koc : 0.008965 L/kg (Kow method)
Log Koc: -2.047 (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) = -3.4988 days (HL = 0.0003171 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.042 (BCF = 0.9076)
Log BAF Arnot-Gobas method (upper trophic) = -0.042 (BAF = 0.9076)
log Kow used: -0.12 (estimated)
Volatilization from Water:
Henry LC: 1.25E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.925E+012 hours (3.302E+011 days)
Half-Life from Model Lake : 8.645E+013 hours (3.602E+012 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 0.118 10.2 1000
Water 26.4 360 1000
Soil 73.4 720 1000
Sediment 0.0756 3.24e+003 0
Persistence Time: 636 hr