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CAS Number: 69397-85-9

SMILES : CNC(=O)CCc1cnc2ccccc21

CHEM :

MOL FOR: C12 H14 N2 O1

MOL WT : 202.26

------------------------------ 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) = 1.56

Log Kow (Exper. database match) = 1.23

Exper. Ref: RADZICKA,A & WOLFENDEN,R (1988)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 411.94 (Adapted Stein & Brown method)

Melting Pt (deg C): 163.87 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.59E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 2.12E-005 (Modified Grain method)

Subcooled liquid VP: 4.26E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000567 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 3794

log Kow used: 1.23 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1906.4 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Amides

Pyrazoles/Pyrroles

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 4.33E-013 atm-m3/mole (4.38E-008 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: 1.115E-011 atm-m3/mole (1.130E-006 Pa-m3/mole)

VP: 1.59E-007 mm Hg (source: MPBPVP)

WS: 3.79E+003 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 1.23 (exp database)

Log Kaw used: -10.752 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.982

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9161

Biowin2 (Non-Linear Model) : 0.9679

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6231 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6928 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2723

Biowin6 (MITI Non-Linear Model): 0.1821

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3843

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): 0.000568 Pa (4.26E-006 mm Hg)

Log Koa (Koawin est ): 11.982

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.00528

Octanol/air (Koa) model: 0.236

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.16

Mackay model : 0.297

Octanol/air (Koa) model: 0.95

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 210.5618 E-12 cm3/molecule-sec

Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.610 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.229 (Junge-Pankow, Mackay avg)

0.95 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1477 L/kg (MCI method)

Log Koc: 3.169 (MCI method)

Koc : 38.01 L/kg (Kow method)

Log Koc: 1.580 (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 = 0.479 (BCF = 3.01 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.4080 days (HL = 0.03908 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.286 (BCF = 1.932)

Log BAF Arnot-Gobas method (upper trophic) = 0.286 (BAF = 1.932)

log Kow used: 1.23 (expkow database)

Volatilization from Water:

Henry LC: 4.33E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.923E+009 hours (8.013E+007 days)

Half-Life from Model Lake : 2.098E+010 hours (8.741E+008 days)

Removal In Wastewater Treatment:

Total removal: 1.91 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.82 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 3.97e-006 1.22 1000

Water 11.5 900 1000

Soil 87.5 1.8e+003 1000

Sediment 0.955 8.1e+003 0

Persistence Time: 1.85e+003 hr

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