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CAS Number: 73607-00-8
SMILES : CC(=O)c1ncc2cnccc2c1
CHEM :
MOL FOR: C10 H8 N2 O1
MOL WT : 172.19
------------------------------ 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) = 0.80
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 310.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 99.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000206 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0275 (Modified Grain method)
Subcooled liquid VP: 0.00109 mm Hg (25 deg C, Mod-Grain method)
: 0.146 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.253e+004
log Kow used: 0.80 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 61756 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.64E-012 atm-m3/mole (1.66E-007 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: 3.725E-009 atm-m3/mole (3.774E-004 Pa-m3/mole)
VP: 0.000206 mm Hg (source: MPBPVP)
WS: 1.25E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.80 (KowWin est)
Log Kaw used: -10.174 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.974
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6724
Biowin2 (Non-Linear Model) : 0.5276
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7962 (weeks )
Biowin4 (Primary Survey Model) : 3.5771 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3591
Biowin6 (MITI Non-Linear Model): 0.2706
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1125
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): 0.145 Pa (0.00109 mm Hg)
Log Koa (Koawin est ): 10.974
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.06E-005
Octanol/air (Koa) model: 0.0231
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000745
Mackay model : 0.00165
Octanol/air (Koa) model: 0.649
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.9252 E-12 cm3/molecule-sec
Half-Life = 5.556 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 66.670 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0012 (Junge-Pankow, Mackay avg)
0.649 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 549.3 L/kg (MCI method)
Log Koc: 2.740 (MCI method)
Koc : 36.58 L/kg (Kow method)
Log Koc: 1.563 (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) = -1.4925 days (HL = 0.03217 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.100 (BCF = 1.26)
Log BAF Arnot-Gobas method (upper trophic) = 0.100 (BAF = 1.26)
log Kow used: 0.80 (estimated)
Volatilization from Water:
Henry LC: 1.64E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.685E+008 hours (1.952E+007 days)
Half-Life from Model Lake : 5.11E+009 hours (2.129E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 2.88e-005 133 1000
Water 16.6 360 1000
Soil 83 720 1000
Sediment 0.353 3.24e+003 0
Persistence Time: 778 hr