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CAS Number: 146142-94-1
SMILES : c1ccc2c(c1)c(cn2)CC(CC(C(=O)O)N)(C(=O)O)O
CHEM :
MOL FOR: C14 H16 N2 O5
MOL WT : 292.29
------------------------------ 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) = -1.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 560.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 315.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.36E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 1.81E-013 (Modified Grain method)
Subcooled liquid VP: 2.53E-012 mm Hg (25 deg C, Mod-Grain method)
: 3.37E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4288
log Kow used: -1.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 803.01 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines-acid
Pyrazoles/Pyrroles -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.05E-020 atm-m3/mole (4.10E-015 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: 1.220E-019 atm-m3/mole (1.236E-014 Pa-m3/mole)
VP: 1.36E-015 mm Hg (source: MPBPVP)
WS: 4.29E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.84 (KowWin est)
Log Kaw used: -17.781 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.941
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7783
Biowin2 (Non-Linear Model) : 0.5270
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0199 (weeks )
Biowin4 (Primary Survey Model) : 4.0185 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2899
Biowin6 (MITI Non-Linear Model): 0.0616
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3139
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): 3.37E-010 Pa (2.53E-012 mm Hg)
Log Koa (Koawin est ): 15.941
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.89E+003
Octanol/air (Koa) model: 2.14E+003
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 = 246.7385 E-12 cm3/molecule-sec
Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.520 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 : 371.3 L/kg (MCI method)
Log Koc: 2.570 (MCI method)
Koc : 0.05067 L/kg (Kow method)
Log Koc: -1.295 (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) = -1.5536 days (HL = 0.02795 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8938)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8938)
log Kow used: -1.84 (estimated)
Volatilization from Water:
Henry LC: 4.05E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.472E+016 hours (1.03E+015 days)
Half-Life from Model Lake : 2.696E+017 hours (1.123E+016 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 6.29e-007 1.04 1000
Water 17 360 1000
Soil 82.8 720 1000
Sediment 0.262 3.24e+003 0
Persistence Time: 773 hr