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CAS Number: 54300-11-7
SMILES : Cc1cnc(c(n1)C)c2ccco2
CHEM :
MOL FOR: C10 H10 N2 O1
MOL WT : 174.20
------------------------------ 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) = 2.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 291.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 87.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000775 (Modified Grain method)
VP (Pa, 25 deg C) : 0.103 (Modified Grain method)
Subcooled liquid VP: 0.00307 mm Hg (25 deg C, Mod-Grain method)
: 0.41 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 826
log Kow used: 2.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4332.8 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.72E-007 atm-m3/mole (2.76E-002 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: 2.151E-007 atm-m3/mole (2.179E-002 Pa-m3/mole)
VP: 0.000775 mm Hg (source: MPBPVP)
WS: 826 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.17 (KowWin est)
Log Kaw used: -4.954 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.124
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7740
Biowin2 (Non-Linear Model) : 0.8441
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6645 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4593 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3097
Biowin6 (MITI Non-Linear Model): 0.1965
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2892
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): 0.409 Pa (0.00307 mm Hg)
Log Koa (Koawin est ): 7.124
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.33E-006
Octanol/air (Koa) model: 3.27E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000265
Mackay model : 0.000586
Octanol/air (Koa) model: 0.000261
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 71.7501 E-12 cm3/molecule-sec
Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.789 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000425 (Junge-Pankow, Mackay avg)
0.000261 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1872 L/kg (MCI method)
Log Koc: 3.272 (MCI method)
Koc : 334.1 L/kg (Kow method)
Log Koc: 2.524 (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 = 1.098 (BCF = 12.52 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4271 days (HL = 0.374 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.159 (BCF = 14.42)
Log BAF Arnot-Gobas method (upper trophic) = 1.159 (BAF = 14.42)
log Kow used: 2.17 (estimated)
Volatilization from Water:
Henry LC: 2.72E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2842 hours (118.4 days)
Half-Life from Model Lake : 3.112E+004 hours (1297 days)
Removal In Wastewater Treatment:
Total removal: 2.45 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.34 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.142 3.58 1000
Water 17.4 900 1000
Soil 80.7 1.8e+003 1000
Sediment 1.84 8.1e+003 0
Persistence Time: 1.1e+003 hr