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CAS Number: 1314926-27-6

SMILES : CC(=O)C1=CCCN1

CHEM :

MOL FOR: C6 H9 N1 O1

MOL WT : 111.14

------------------------------ 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) = 0.52

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

Boiling Pt (deg C): 190.81 (Adapted Stein & Brown method)

Melting Pt (deg C): 21.04 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.569 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 75.9 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 3.942e+005

log Kow used: 0.52 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6.7454e+005 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Aliphatic Amines

Vinyl/Allyl Ketones

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

Bond Method : 1.70E-007 atm-m3/mole (1.72E-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: 2.111E-007 atm-m3/mole (2.139E-002 Pa-m3/mole)

VP: 0.569 mm Hg (source: MPBPVP)

WS: 3.94E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.52 (KowWin est)

Log Kaw used: -5.158 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.678

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8553

Biowin2 (Non-Linear Model) : 0.8897

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9555 (weeks )

Biowin4 (Primary Survey Model) : 3.7084 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5786

Biowin6 (MITI Non-Linear Model): 0.5955

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2284

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 69.1 Pa (0.518 mm Hg)

Log Koa (Koawin est ): 5.678

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

Mackay model : 4.34E-008

Octanol/air (Koa) model: 1.17E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.57E-006

Mackay model : 3.47E-006

Octanol/air (Koa) model: 9.36E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 117.6010 E-12 cm3/molecule-sec

Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.091 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 3.071250 E-17 cm3/molecule-sec

Half-Life = 0.373 Days (at 7E11 mol/cm3)

Half-Life = 8.955 Hrs

Fraction sorbed to airborne particulates (phi):

2.52E-006 (Junge-Pankow, Mackay avg)

9.36E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10.68 L/kg (MCI method)

Log Koc: 1.029 (MCI method)

Koc : 23.16 L/kg (Kow method)

Log Koc: 1.365 (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) = -0.8988 days (HL = 0.1262 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.075 (BCF = 1.188)

Log BAF Arnot-Gobas method (upper trophic) = 0.075 (BAF = 1.188)

log Kow used: 0.52 (estimated)

Volatilization from Water:

Henry LC: 1.7E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3632 hours (151.3 days)

Half-Life from Model Lake : 3.971E+004 hours (1655 days)

Removal In Wastewater Treatment:

Total removal: 1.87 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.77 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.217 1.75 1000

Water 39.1 360 1000

Soil 60.6 720 1000

Sediment 0.0892 3.24e+003 0

Persistence Time: 384 hr

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