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CAS Number: 68052-43-7
SMILES : O=C(N)c(cc(O)cc1C(=O)N)c1
CHEM : 1,3-Benzenedicarboxamide, 5-hydroxy-
MOL FOR: C8 H8 N2 O3
MOL WT : 180.16
------------------------------ 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) = -1.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 444.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 186.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.39E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 3.18E-007 (Modified Grain method)
Subcooled liquid VP: 1.17E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.55E-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): 7.27e+004
log Kow used: -1.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Amides
Phenol Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.50E-016 atm-m3/mole (1.52E-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: 7.793E-015 atm-m3/mole (7.896E-010 Pa-m3/mole)
VP: 2.39E-009 mm Hg (source: MPBPVP)
WS: 7.27E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.00 (KowWin est)
Log Kaw used: -14.212 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.212
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1979
Biowin2 (Non-Linear Model) : 0.9988
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7490 (weeks-months)
Biowin4 (Primary Survey Model) : 4.0384 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5183
Biowin6 (MITI Non-Linear Model): 0.4863
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5052
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): 1.56E-005 Pa (1.17E-007 mm Hg)
Log Koa (Koawin est ): 13.212
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.192
Octanol/air (Koa) model: 4
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.874
Mackay model : 0.939
Octanol/air (Koa) model: 0.997
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.0611 E-12 cm3/molecule-sec
Half-Life = 1.063 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.757 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.907 (Junge-Pankow, Mackay avg)
0.997 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 1.203 L/kg (Kow method)
Log Koc: 0.080 (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) = -3.5972 days (HL = 0.0002528 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.895)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.895)
log Kow used: -1.00 (estimated)
Volatilization from Water:
Henry LC: 1.5E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.239E+012 hours (2.183E+011 days)
Half-Life from Model Lake : 5.715E+013 hours (2.381E+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 1.87e-008 25.5 1000
Water 35 900 1000
Soil 64.9 1.8e+003 1000
Sediment 0.0835 8.1e+003 0
Persistence Time: 1.15e+003 hr