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CAS Num: 071159-90-5
SMILES : CC1=CCC(CC1)C(C)(C)S
CHEM : 3-Cyclohexene-1-methanethiol, a,a,4-trimethyl-
MOL FOR: C10 H18 S1
MOL WT : 170.32
------------------------------ 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) = 4.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 224.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 3.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.106 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 14.1 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.485
log Kow used: 4.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 20.039 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 : 1.53E-002 atm-m3/mole (1.55E+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: 4.331E-003 atm-m3/mole (4.388E+002 Pa-m3/mole)
VP: 0.106 mm Hg (source: MPBPVP)
WS: 5.49 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.74 (KowWin est)
Log Kaw used: -0.204 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.944
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4825
Biowin2 (Non-Linear Model) : 0.2436
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6107 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4486 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3521
Biowin6 (MITI Non-Linear Model): 0.2100
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1310
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): 13.2 Pa (0.0993 mm Hg)
Log Koa (Koawin est ): 4.944
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.27E-007
Octanol/air (Koa) model: 2.16E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.18E-006
Mackay model : 1.81E-005
Octanol/air (Koa) model: 1.73E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 127.1913 E-12 cm3/molecule-sec
Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.009 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.32E-005 (Junge-Pankow, Mackay avg)
1.73E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1606 L/kg (MCI method)
Log Koc: 3.206 (MCI method)
Koc : 1.299E+004 L/kg (Kow method)
Log Koc: 4.113 (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 = 2.795 (BCF = 623.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3202 days (HL = 2.09 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.875 (BCF = 749.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.880 (BAF = 758.5)
log Kow used: 4.74 (estimated)
Volatilization from Water:
Henry LC: 0.0153 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.382 hours
Half-Life from Model Lake : 124.5 hours (5.188 days)
Removal In Wastewater Treatment:
Total removal: 91.36 percent
Total biodegradation: 0.25 percent
Total sludge adsorption: 48.05 percent
Total to Air: 43.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.218 0.486 1000
Water 31.1 900 1000
Soil 65.8 1.8e+003 1000
Sediment 2.81 8.1e+003 0
Persistence Time: 254 hr