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CAS Number: 38462-22-5
SMILES : O=C(C(C(S)(C)C)CCC1C)C1
CHEM : Cyclohexanone, 2-(1-mercapto-1-methylethyl)-5-methyl-
MOL FOR: C10 H18 O1 S1
MOL WT : 186.31
------------------------------ 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) = 2.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 268.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 41.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00748 (Modified Grain method)
VP (Pa, 25 deg C) : 0.997 (Modified Grain method)
Subcooled liquid VP: 0.0105 mm Hg (25 deg C, Mod-Grain method)
: 1.4 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 218.4
log Kow used: 2.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 396.49 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiols and Mercaptans
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.63E-006 atm-m3/mole (5.71E-001 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: 8.396E-006 atm-m3/mole (8.507E-001 Pa-m3/mole)
VP: 0.00748 mm Hg (source: MPBPVP)
WS: 218 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.78 (KowWin est)
Log Kaw used: -3.638 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.418
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4817
Biowin2 (Non-Linear Model) : 0.1403
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5528 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4033 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4285
Biowin6 (MITI Non-Linear Model): 0.2476
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4099
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): 1.4 Pa (0.0105 mm Hg)
Log Koa (Koawin est ): 6.418
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.14E-006
Octanol/air (Koa) model: 6.43E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.74E-005
Mackay model : 0.000171
Octanol/air (Koa) model: 5.14E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 51.2644 E-12 cm3/molecule-sec
Half-Life = 0.209 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.504 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000124 (Junge-Pankow, Mackay avg)
5.14E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 195.4 L/kg (MCI method)
Log Koc: 2.291 (MCI method)
Koc : 455.4 L/kg (Kow method)
Log Koc: 2.658 (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 = 1.499 (BCF = 31.52 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5909 days (HL = 0.2565 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.590 (BCF = 38.87)
Log BAF Arnot-Gobas method (upper trophic) = 1.590 (BAF = 38.87)
log Kow used: 2.78 (estimated)
Volatilization from Water:
Henry LC: 5.63E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 143.3 hours (5.972 days)
Half-Life from Model Lake : 1678 hours (69.92 days)
Removal In Wastewater Treatment:
Total removal: 4.50 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.08 percent
Total to Air: 0.31 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.25 5.01 1000
Water 21.4 900 1000
Soil 78.1 1.8e+003 1000
Sediment 0.246 8.1e+003 0
Persistence Time: 952 hr