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CAS Number: 79476-33-8

SMILES : CC(=O)CCc1ccccn1


MOL FOR: C9 H11 N1 O1

MOL WT : 149.19

------------------------------ 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) = 0.78

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

Boiling Pt (deg C): 237.34 (Adapted Stein & Brown method)

Melting Pt (deg C): 38.59 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0383 (Modified Grain method)

VP (Pa, 25 deg C) : 5.11 (Modified Grain method)

Subcooled liquid VP: 0.0508 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 3.322e+005

log Kow used: 0.78 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.338e+005 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 6.95E-009 atm-m3/mole (7.04E-004 Pa-m3/mole)

Group Method: 1.69E-009 atm-m3/mole (1.71E-004 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: 2.263E-008 atm-m3/mole (2.293E-003 Pa-m3/mole)

VP: 0.0383 mm Hg (source: MPBPVP)

WS: 3.32E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.78 (KowWin est)

Log Kaw used: -6.546 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.326

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5834

Biowin2 (Non-Linear Model) : 0.3489

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5580 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5230 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3795

Biowin6 (MITI Non-Linear Model): 0.3537

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5282

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): 6.77 Pa (0.0508 mm Hg)

Log Koa (Koawin est ): 7.326

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

Mackay model : 4.43E-007

Octanol/air (Koa) model: 5.2E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.6E-005

Mackay model : 3.54E-005

Octanol/air (Koa) model: 0.000416

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 5.5256 E-12 cm3/molecule-sec

Half-Life = 1.936 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 23.229 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.57E-005 (Junge-Pankow, Mackay avg)

0.000416 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 83.03 L/kg (MCI method)

Log Koc: 1.919 (MCI method)

Koc : 53.52 L/kg (Kow method)

Log Koc: 1.729 (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) = -1.5872 days (HL = 0.02587 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.082 (BCF = 1.208)

Log BAF Arnot-Gobas method (upper trophic) = 0.082 (BAF = 1.208)

log Kow used: 0.78 (estimated)

Volatilization from Water:

Henry LC: 1.69E-009 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 4.232E+005 hours (1.763E+004 days)

Half-Life from Model Lake : 4.616E+006 hours (1.923E+005 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 0.0145 46.5 1000

Water 18.3 900 1000

Soil 81.6 1.8e+003 1000

Sediment 0.108 8.1e+003 0

Persistence Time: 1.56e+003 hr

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