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CAS Number: 492-99-9
SMILES : N(O)=C(C(=NO)CCC1)C1
CHEM : 1,2-Cyclohexanedione, dioxime
MOL FOR: C6 H10 N2 O2
MOL WT : 142.16
------------------------------ 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) = -1.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 310.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 55.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.34E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 8.46E-005 (Modified Grain method)
MP (exp database): 192 deg C
Subcooled liquid VP: 3.59E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00478 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -1.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 463.18 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.84E-010 atm-m3/mole (4.90E-005 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: 1.186E-013 atm-m3/mole (1.202E-008 Pa-m3/mole)
VP: 6.34E-007 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.35 (KowWin est)
Log Kaw used: -7.704 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.354
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6799
Biowin2 (Non-Linear Model) : 0.7291
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8850 (weeks )
Biowin4 (Primary Survey Model) : 3.6426 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3681
Biowin6 (MITI Non-Linear Model): 0.3470
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3560
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): 0.00479 Pa (3.59E-005 mm Hg)
Log Koa (Koawin est ): 6.354
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000627
Octanol/air (Koa) model: 5.55E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0221
Mackay model : 0.0477
Octanol/air (Koa) model: 4.44E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.6522 E-12 cm3/molecule-sec
Half-Life = 1.892 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 22.708 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0349 (Junge-Pankow, Mackay avg)
4.44E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1393 L/kg (MCI method)
Log Koc: 3.144 (MCI method)
Koc : 0.06729 L/kg (Kow method)
Log Koc: -1.172 (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) = -1.9313 days (HL = 0.01171 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8945)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8945)
log Kow used: -1.35 (estimated)
Volatilization from Water:
Henry LC: 4.84E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.442E+006 hours (6.01E+004 days)
Half-Life from Model Lake : 1.573E+007 hours (6.556E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 0.0142 45.4 1000
Water 16.2 360 1000
Soil 83.1 720 1000
Sediment 0.764 3.24e+003 0
Persistence Time: 783 hr