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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

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