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CAS Number: 106359-54-0
SMILES : c1ccc(cc1)c2ccc(cc2)C(=O)NO
CHEM :
MOL FOR: C13 H11 N1 O2
MOL WT : 213.24
------------------------------ 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) = 2.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 444.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 177.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.32E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 3.09E-008 (Modified Grain method)
Subcooled liquid VP: 8.86E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.18E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 348.1
log Kow used: 2.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 418.51 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.41E-013 atm-m3/mole (3.45E-008 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: 1.870E-013 atm-m3/mole (1.895E-008 Pa-m3/mole)
VP: 2.32E-010 mm Hg (source: MPBPVP)
WS: 348 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.38 (KowWin est)
Log Kaw used: -10.856 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.236
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7741
Biowin2 (Non-Linear Model) : 0.8557
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7500 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5450 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1517
Biowin6 (MITI Non-Linear Model): 0.0725
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1954
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): 1.18E-006 Pa (8.86E-009 mm Hg)
Log Koa (Koawin est ): 13.236
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.54
Octanol/air (Koa) model: 4.23
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.989
Mackay model : 0.995
Octanol/air (Koa) model: 0.997
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.9752 E-12 cm3/molecule-sec
Half-Life = 0.893 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.718 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.992 (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 : 1164 L/kg (MCI method)
Log Koc: 3.066 (MCI method)
Koc : 102.9 L/kg (Kow method)
Log Koc: 2.012 (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 = 1.236 (BCF = 17.22 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0908 days (HL = 0.8114 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.380 (BCF = 24)
Log BAF Arnot-Gobas method (upper trophic) = 1.380 (BAF = 24)
log Kow used: 2.38 (estimated)
Volatilization from Water:
Henry LC: 3.41E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.507E+009 hours (1.045E+008 days)
Half-Life from Model Lake : 2.735E+010 hours (1.14E+009 days)
Removal In Wastewater Treatment:
Total removal: 2.80 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.70 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 0.000308 21.4 1000
Water 11.7 900 1000
Soil 87.6 1.8e+003 1000
Sediment 0.758 8.1e+003 0
Persistence Time: 1.84e+003 hr