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CAS Number: 57105-48-3
SMILES : c1ccc2c(c1)c(cn2)CC(=O)NC(CCC(=O)O)C(=O)O
CHEM :
MOL FOR: C15 H16 N2 O5
MOL WT : 304.30
------------------------------ 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) = 0.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 581.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 250.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.89E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1.05E-010 (Modified Grain method)
Subcooled liquid VP: 2.25E-010 mm Hg (25 deg C, Mod-Grain method)
: 2.99E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 300.4
log Kow used: 0.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11847 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides -acid
Pyrazoles/Pyrroles -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.34E-022 atm-m3/mole (6.42E-017 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: 1.052E-015 atm-m3/mole (1.066E-010 Pa-m3/mole)
VP: 7.89E-013 mm Hg (source: MPBPVP)
WS: 300 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.32 (KowWin est)
Log Kaw used: -19.586 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.906
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0129
Biowin2 (Non-Linear Model) : 0.9624
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1268 (weeks )
Biowin4 (Primary Survey Model) : 4.3167 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3293
Biowin6 (MITI Non-Linear Model): 0.1337
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0711
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): 3E-008 Pa (2.25E-010 mm Hg)
Log Koa (Koawin est ): 19.906
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 100
Octanol/air (Koa) model: 1.98E+007
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 = 216.8527 E-12 cm3/molecule-sec
Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.592 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 : 1556 L/kg (MCI method)
Log Koc: 3.192 (MCI method)
Koc : 2.028 L/kg (Kow method)
Log Koc: 0.307 (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) = -1.5999 days (HL = 0.02513 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.002 (BCF = 1.005)
Log BAF Arnot-Gobas method (upper trophic) = 0.002 (BAF = 1.005)
log Kow used: 0.32 (estimated)
Volatilization from Water:
Henry LC: 6.34E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.611E+018 hours (6.712E+016 days)
Half-Life from Model Lake : 1.757E+019 hours (7.322E+017 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 7.36e-011 1.18 1000
Water 16.1 360 1000
Soil 83.1 720 1000
Sediment 0.839 3.24e+003 0
Persistence Time: 786 hr