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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

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