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CAS Number: 101205-02-1
SMILES : C1SCCCC1C2CC(=O)C(C(=NOCC)CCC)=C(O)C2
CHEM : 2-Cyclohexen-1-one, 2-[1-(ethoxyimino)butyl]-3-hydroxy-5-(tetrahydro-
2H-thiopyran-3-yl)-
MOL FOR: C17 H27 N1 O3 S1
MOL WT : 325.47
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 3.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 451.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 172.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.83E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 5.11E-007 (Modified Grain method)
MP (exp database): 41 deg C
VP (exp database): 7.50E-08 mm Hg (1.00E-005 Pa) at 20 deg C
Subcooled liquid VP: 1.08E-007 mm Hg (20 deg C, exp database VP )
: 1.44E-005 Pa (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.223
log Kow used: 3.88 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 40 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (1997)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.03741 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.52E-012 atm-m3/mole (9.64E-007 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: 3.884E-010 atm-m3/mole (3.935E-005 Pa-m3/mole)
VP: 3.83E-009 mm Hg (source: MPBPVP)
WS: 4.22 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.88 (KowWin est)
Log Kaw used: -9.410 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.290
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7582
Biowin2 (Non-Linear Model) : 0.2793
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6174 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4854 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3151
Biowin6 (MITI Non-Linear Model): 0.0728
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1454
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): 1.44E-005 Pa (1.08E-007 mm Hg)
Log Koa (Koawin est ): 13.290
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.208
Octanol/air (Koa) model: 4.79
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.883
Mackay model : 0.943
Octanol/air (Koa) model: 0.997
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 141.7193 E-12 cm3/molecule-sec
Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.906 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
0.913 (Junge-Pankow, Mackay avg)
0.997 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5179 L/kg (MCI method)
Log Koc: 3.714 (MCI method)
Koc : 716.8 L/kg (Kow method)
Log Koc: 2.855 (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 = 2.227 (BCF = 168.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2553 days (HL = 0.5555 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.259 (BCF = 181.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.259 (BAF = 181.6)
log Kow used: 3.88 (estimated)
Volatilization from Water:
Henry LC: 9.52E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.11E+008 hours (4.623E+006 days)
Half-Life from Model Lake : 1.21E+009 hours (5.043E+007 days)
Removal In Wastewater Treatment:
Total removal: 24.90 percent
Total biodegradation: 0.28 percent
Total sludge adsorption: 24.62 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 0.000622 1.68 1000
Water 10.8 900 1000
Soil 85.9 1.8e+003 1000
Sediment 3.25 8.1e+003 0
Persistence Time: 1.89e+003 hr