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CAS Number: 53947-84-5
SMILES : c1ccc(c(c1)C(=O)O)NC(=O)CC(=O)O
CHEM :
MOL FOR: C10 H9 N1 O5
MOL WT : 223.19
------------------------------ 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) = 1.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 470.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 198.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.18E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.91E-007 (Modified Grain method)
Subcooled liquid VP: 1.49E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.98E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2853
log Kow used: 1.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.6611e+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 : 9.24E-019 atm-m3/mole (9.36E-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: 2.244E-013 atm-m3/mole (2.274E-008 Pa-m3/mole)
VP: 2.18E-009 mm Hg (source: MPBPVP)
WS: 2.85E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.25 (KowWin est)
Log Kaw used: -16.423 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.673
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1010
Biowin2 (Non-Linear Model) : 0.9963
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1042 (weeks )
Biowin4 (Primary Survey Model) : 4.1245 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8152
Biowin6 (MITI Non-Linear Model): 0.8112
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3648
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): 1.99E-005 Pa (1.49E-007 mm Hg)
Log Koa (Koawin est ): 17.673
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.151
Octanol/air (Koa) model: 1.16E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.845
Mackay model : 0.924
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.1629 E-12 cm3/molecule-sec
Half-Life = 1.736 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.827 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.884 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 21.67 L/kg (MCI method)
Log Koc: 1.336 (MCI method)
Koc : 6.633 L/kg (Kow method)
Log Koc: 0.822 (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) = -1.2792 days (HL = 0.05257 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.323 (BCF = 2.103)
Log BAF Arnot-Gobas method (upper trophic) = 0.323 (BAF = 2.103)
log Kow used: 1.25 (estimated)
Volatilization from Water:
Henry LC: 9.24E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.466E+014 hours (3.944E+013 days)
Half-Life from Model Lake : 1.033E+016 hours (4.303E+014 days)
Removal In Wastewater Treatment:
Total removal: 1.92 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 1.65e-010 41.7 1000
Water 26.2 360 1000
Soil 73.7 720 1000
Sediment 0.0717 3.24e+003 0
Persistence Time: 678 hr