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CAS Num: 000105-60-2

SMILES : O=C(NCCCC1)C1

CHEM : 2H-Azepin-2-one, hexahydro-

MOL FOR: C6 H11 N1 O1

MOL WT : 113.16

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

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 0.66

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

Boiling Pt (deg C): 273.94 (Adapted Stein & Brown method)

Melting Pt (deg C): 66.74 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00362 (Modified Grain method)

VP (Pa, 25 deg C) : 0.483 (Modified Grain method)

MP (exp database): 69.3 deg C

BP (exp database): 270 deg C

VP (exp database): 1.60E-03 mm Hg (2.13E-001 Pa) at 25 deg C

Subcooled liquid VP: 0.00439 mm Hg (25 deg C, exp database VP )

: 0.585 Pa (25 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 2.872e+004

log Kow used: 0.66 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 7.72e+005 mg/L (10 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3.4819e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Amides

Caprolactams

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

Bond Method : 2.53E-008 atm-m3/mole (2.57E-003 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: 1.877E-008 atm-m3/mole (1.902E-003 Pa-m3/mole)

VP: 0.00362 mm Hg (source: MPBPVP)

WS: 2.87E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.66 (KowWin est)

Log Kaw used: -5.985 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.645

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9038

Biowin2 (Non-Linear Model) : 0.9836

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8949 (weeks )

Biowin4 (Primary Survey Model) : 3.8899 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6008

Biowin6 (MITI Non-Linear Model): 0.7904

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3319

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): 0.585 Pa (0.00439 mm Hg)

Log Koa (Koawin est ): 6.645

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

Mackay model : 5.13E-006

Octanol/air (Koa) model: 1.08E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000185

Mackay model : 0.00041

Octanol/air (Koa) model: 8.67E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 18.3783 E-12 cm3/molecule-sec

Half-Life = 0.582 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.984 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000297 (Junge-Pankow, Mackay avg)

8.67E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 24.5 L/kg (MCI method)

Log Koc: 1.389 (MCI method)

Koc : 18.39 L/kg (Kow method)

Log Koc: 1.265 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.7369 days (HL = 0.01833 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.040 (BCF = 1.097)

Log BAF Arnot-Gobas method (upper trophic) = 0.040 (BAF = 1.097)

log Kow used: 0.66 (estimated)

Volatilization from Water:

Henry LC: 2.53E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.462E+004 hours (1026 days)

Half-Life from Model Lake : 2.687E+005 hours (1.119E+004 days)

Removal In Wastewater Treatment:

Total removal: 1.87 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.77 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.369 14 1000

Water 27.8 360 1000

Soil 71.7 720 1000

Sediment 0.0794 3.24e+003 0

Persistence Time: 580 hr

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