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CAS Number: 87264-45-7
SMILES : COc1cccc2c1nc3c2cc(cc3)C=O
CHEM :
MOL FOR: C14 H11 N1 O2
MOL WT : 225.25
------------------------------ 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) = 3.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 404.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 152.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.16E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 4.21E-005 (Modified Grain method)
Subcooled liquid VP: 6.33E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000844 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.489
log Kow used: 3.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 25.375 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.28E-011 atm-m3/mole (1.29E-006 Pa-m3/mole)
Group Method: 2.18E-009 atm-m3/mole (2.21E-004 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.443E-008 atm-m3/mole (1.462E-003 Pa-m3/mole)
VP: 3.16E-007 mm Hg (source: MPBPVP)
WS: 6.49 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.03 (KowWin est)
Log Kaw used: -9.281 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.311
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0569
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6656 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7965 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6984
Biowin6 (MITI Non-Linear Model): 0.6963
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4845
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): 0.000844 Pa (6.33E-006 mm Hg)
Log Koa (Koawin est ): 12.311
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00355
Octanol/air (Koa) model: 0.502
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.114
Mackay model : 0.221
Octanol/air (Koa) model: 0.976
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 68.2005 E-12 cm3/molecule-sec
Half-Life = 0.157 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.882 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.168 (Junge-Pankow, Mackay avg)
0.976 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 455.5 L/kg (MCI method)
Log Koc: 2.658 (MCI method)
Koc : 267.7 L/kg (Kow method)
Log Koc: 2.428 (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 = 1.665 (BCF = 46.29 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3190 days (HL = 0.4797 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.856 (BCF = 71.78)
Log BAF Arnot-Gobas method (upper trophic) = 1.856 (BAF = 71.78)
log Kow used: 3.03 (estimated)
Volatilization from Water:
Henry LC: 2.18E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.031E+005 hours (1.68E+004 days)
Half-Life from Model Lake : 4.397E+006 hours (1.832E+005 days)
Removal In Wastewater Treatment:
Total removal: 5.95 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 5.83 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 0.0171 3.76 1000
Water 13.4 900 1000
Soil 86.3 1.8e+003 1000
Sediment 0.337 8.1e+003 0
Persistence Time: 1.66e+003 hr