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CAS Number: 25038-74-8

SMILES : C1CCCCCC(=O)NCCCCC1

CHEM : azacyclotridecan-2-one

MOL FOR: C12 H23 N1 O1

MOL WT : 197.32

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 3.61

Log Kow (Exper. database match) = 2.92

Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)

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

Boiling Pt (deg C): 361.75 (Adapted Stein & Brown method)

Melting Pt (deg C): 123.24 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.71E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000494 (Modified Grain method)

MP (exp database): 150-153 deg C

Subcooled liquid VP: 6.93E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00925 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 144.9

log Kow used: 2.92 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 290 mg/L (25 deg C)

Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6284.8 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Amides

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

Bond Method : 1.39E-007 atm-m3/mole (1.41E-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: 6.648E-009 atm-m3/mole (6.736E-004 Pa-m3/mole)

VP: 3.71E-006 mm Hg (source: MPBPVP)

WS: 145 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.92 (exp database)

Log Kaw used: -5.245 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.165

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8638

Biowin2 (Non-Linear Model) : 0.9477

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7089 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7685 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4687

Biowin6 (MITI Non-Linear Model): 0.5785

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.0519

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): 0.00924 Pa (6.93E-005 mm Hg)

Log Koa (Koawin est ): 8.165

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

Mackay model : 0.000325

Octanol/air (Koa) model: 3.59E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0116

Mackay model : 0.0253

Octanol/air (Koa) model: 0.00286

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 26.8566 E-12 cm3/molecule-sec

Half-Life = 0.398 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.779 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0185 (Junge-Pankow, Mackay avg)

0.00286 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 897.7 L/kg (MCI method)

Log Koc: 2.953 (MCI method)

Koc : 327.1 L/kg (Kow method)

Log Koc: 2.515 (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 v3.00):

Log BCF from regression-based method = 1.594 (BCF = 39.23 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6821 days (HL = 0.2079 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.631 (BCF = 42.8)

Log BAF Arnot-Gobas method (upper trophic) = 1.631 (BAF = 42.8)

log Kow used: 2.92 (expkow database)

Volatilization from Water:

Henry LC: 1.39E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5918 hours (246.6 days)

Half-Life from Model Lake : 6.468E+004 hours (2695 days)

Removal In Wastewater Treatment:

Total removal: 5.07 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 4.95 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 0.276 9.56 1000

Water 16.6 900 1000

Soil 82.3 1.8e+003 1000

Sediment 0.828 8.1e+003 0

Persistence Time: 1.19e+003 hr

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