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CAS Num: 004802-20-4
SMILES : SCC(C(CCC(C1S)C)C1)C
CHEM : Cyclohexaneethanethiol, 3-mercapto- ,4-dimethyl-
MOL FOR: C10 H20 S2
MOL WT : 204.39
------------------------------ 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) = 4.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 280.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 18.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00555 (Modified Grain method)
VP (Pa, 25 deg C) : 0.74 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.769
log Kow used: 4.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.1561 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 : 5.24E-004 atm-m3/mole (5.31E+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: 3.960E-004 atm-m3/mole (4.013E+001 Pa-m3/mole)
VP: 0.00555 mm Hg (source: MPBPVP)
WS: 3.77 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.73 (KowWin est)
Log Kaw used: -1.669 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.399
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6502
Biowin2 (Non-Linear Model) : 0.5266
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7475 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5529 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2002
Biowin6 (MITI Non-Linear Model): 0.0639
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2954
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): 0.74 Pa (0.00555 mm Hg)
Log Koa (Koawin est ): 6.399
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.05E-006
Octanol/air (Koa) model: 6.15E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000146
Mackay model : 0.000324
Octanol/air (Koa) model: 4.92E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 110.9078 E-12 cm3/molecule-sec
Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.157 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000235 (Junge-Pankow, Mackay avg)
4.92E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3496 L/kg (MCI method)
Log Koc: 3.544 (MCI method)
Koc : 1.273E+004 L/kg (Kow method)
Log Koc: 4.105 (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 = 2.790 (BCF = 616.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0433 days (HL = 1.105 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.630 (BCF = 426.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.632 (BAF = 428.1)
log Kow used: 4.73 (estimated)
Volatilization from Water:
Henry LC: 0.000524 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.056 hours
Half-Life from Model Lake : 153.2 hours (6.384 days)
Removal In Wastewater Treatment:
Total removal: 70.54 percent
Total biodegradation: 0.56 percent
Total sludge adsorption: 64.10 percent
Total to Air: 5.89 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.181 2.31 1000
Water 10.5 900 1000
Soil 87.3 1.8e+003 1000
Sediment 2.09 8.1e+003 0
Persistence Time: 923 hr