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CAS Number: 60169-66-6
SMILES : Cc1cc(nc2c1CCCC2)C
CHEM :
MOL FOR: C11 H15 N1
MOL WT : 161.25
------------------------------ 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) = 3.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 248.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 52.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0165 (Modified Grain method)
VP (Pa, 25 deg C) : 2.2 (Modified Grain method)
Subcooled liquid VP: 0.0295 mm Hg (25 deg C, Mod-Grain method)
: 3.93 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 676.4
log Kow used: 3.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 833.08 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.13E-006 atm-m3/mole (8.23E-001 Pa-m3/mole)
Group Method: 3.62E-006 atm-m3/mole (3.67E-001 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: 5.176E-006 atm-m3/mole (5.244E-001 Pa-m3/mole)
VP: 0.0165 mm Hg (source: MPBPVP)
WS: 676 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.86 (KowWin est)
Log Kaw used: -3.478 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.338
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7349
Biowin2 (Non-Linear Model) : 0.8005
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3293 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3222 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2181
Biowin6 (MITI Non-Linear Model): 0.1637
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1546
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): 3.93 Pa (0.0295 mm Hg)
Log Koa (Koawin est ): 7.338
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.63E-007
Octanol/air (Koa) model: 5.35E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.75E-005
Mackay model : 6.1E-005
Octanol/air (Koa) model: 0.000427
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.0295 E-12 cm3/molecule-sec
Half-Life = 0.821 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.851 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.43E-005 (Junge-Pankow, Mackay avg)
0.000427 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1996 L/kg (MCI method)
Log Koc: 3.300 (MCI method)
Koc : 1724 L/kg (Kow method)
Log Koc: 3.237 (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 = 2.216 (BCF = 164.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2717 days (HL = 0.0535 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.358 (BCF = 22.8)
Log BAF Arnot-Gobas method (upper trophic) = 1.358 (BAF = 22.8)
log Kow used: 3.86 (estimated)
Volatilization from Water:
Henry LC: 3.62E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 206.7 hours (8.611 days)
Half-Life from Model Lake : 2361 hours (98.38 days)
Removal In Wastewater Treatment:
Total removal: 24.24 percent
Total biodegradation: 0.27 percent
Total sludge adsorption: 23.81 percent
Total to Air: 0.16 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.68 19.7 1000
Water 17.4 900 1000
Soil 80 1.8e+003 1000
Sediment 1.97 8.1e+003 0
Persistence Time: 1.08e+003 hr