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CAS Number: 1086908-58-8
SMILES : C1c2c(cc(cc2C(=O)N1c3ccc(cc3)O)O)O
CHEM :
MOL FOR: C14 H11 N1 O4
MOL WT : 257.25
------------------------------ 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) = 1.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 475.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 201.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.26E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 5.68E-009 (Modified Grain method)
Subcooled liquid VP: 3.07E-009 mm Hg (25 deg C, Mod-Grain method)
: 4.1E-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): 1.081e+004
log Kow used: 1.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7332.4 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 : 1.03E-020 atm-m3/mole (1.05E-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: 1.334E-015 atm-m3/mole (1.352E-010 Pa-m3/mole)
VP: 4.26E-011 mm Hg (source: MPBPVP)
WS: 1.08E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.03 (KowWin est)
Log Kaw used: -18.376 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.406
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1827
Biowin2 (Non-Linear Model) : 0.9916
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7456 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8011 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2597
Biowin6 (MITI Non-Linear Model): 0.1242
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0695
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): 4.09E-007 Pa (3.07E-009 mm Hg)
Log Koa (Koawin est ): 19.406
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.33
Octanol/air (Koa) model: 6.25E+006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.996
Mackay model : 0.998
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 202.8708 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.633 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.997 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 492.4 L/kg (MCI method)
Log Koc: 2.692 (MCI method)
Koc : 52.81 L/kg (Kow method)
Log Koc: 1.723 (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 = 0.347 (BCF = 2.222 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.9897 days (HL = 0.001024 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.050 (BCF = 1.123)
Log BAF Arnot-Gobas method (upper trophic) = 0.050 (BAF = 1.123)
log Kow used: 1.03 (estimated)
Volatilization from Water:
Henry LC: 1.03E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.117E+016 hours (3.799E+015 days)
Half-Life from Model Lake : 9.946E+017 hours (4.144E+016 days)
Removal In Wastewater Treatment:
Total removal: 1.89 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 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 3.02e-011 1.27 1000
Water 12.6 900 1000
Soil 87.1 1.8e+003 1000
Sediment 0.342 8.1e+003 0
Persistence Time: 1.79e+003 hr