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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