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CAS Number: 1181226-24-3
SMILES : COc1c2CN(C(=O)c2cc(c1)O)c3ccc(cc3)O
CHEM :
MOL FOR: C15 H13 N1 O4
MOL WT : 271.27
------------------------------ 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) = 1.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 464.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 195.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.04E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.38E-008 (Modified Grain method)
Subcooled liquid VP: 6.48E-009 mm Hg (25 deg C, Mod-Grain method)
: 8.65E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2990
log Kow used: 1.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5821.1 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides
Phenols, Poly
Phenol Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.88E-018 atm-m3/mole (5.95E-013 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: 1.242E-014 atm-m3/mole (1.258E-009 Pa-m3/mole)
VP: 1.04E-010 mm Hg (source: MPBPVP)
WS: 2.99E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.59 (KowWin est)
Log Kaw used: -15.619 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.209
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1921
Biowin2 (Non-Linear Model) : 0.9973
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6001 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8183 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3494
Biowin6 (MITI Non-Linear Model): 0.1817
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0518
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): 8.64E-007 Pa (6.48E-009 mm Hg)
Log Koa (Koawin est ): 17.209
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.47
Octanol/air (Koa) model: 3.97E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.992
Mackay model : 0.996
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 203.5604 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.631 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.994 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 245.6 L/kg (MCI method)
Log Koc: 2.390 (MCI method)
Koc : 83.47 L/kg (Kow method)
Log Koc: 1.922 (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 = 0.717 (BCF = 5.21 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.2048 days (HL = 0.00624 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.201 (BCF = 1.587)
Log BAF Arnot-Gobas method (upper trophic) = 0.201 (BAF = 1.587)
log Kow used: 1.59 (estimated)
Volatilization from Water:
Henry LC: 5.88E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.64E+014 hours (6.833E+012 days)
Half-Life from Model Lake : 1.789E+015 hours (7.454E+013 days)
Removal In Wastewater Treatment:
Total removal: 2.00 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.91 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 8.24e-009 1.26 1000
Water 13.9 900 1000
Soil 85.9 1.8e+003 1000
Sediment 0.196 8.1e+003 0
Persistence Time: 1.73e+003 hr