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CAS Number: 29725-66-4

SMILES : CC1(S)CC(=O)C(CC1)C(C)C

CHEM : (Z+E)-laevo-mercapto-para-menthan-3-one

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): 265.83 (Adapted Stein & Brown method)

Melting Pt (deg C): 43.79 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00792 (Modified Grain method)

VP (Pa, 25 deg C) : 1.06 (Modified Grain method)

Subcooled liquid VP: 0.0117 mm Hg (25 deg C, Mod-Grain method)

: 1.57 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: 8.890E-006 atm-m3/mole (9.008E-001 Pa-m3/mole)

VP: 0.00792 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) : 0.3654

Biowin6 (MITI Non-Linear Model): 0.2531

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6152

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): 1.56 Pa (0.0117 mm Hg)

Log Koa (Koawin est ): 6.418

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.92E-006

Octanol/air (Koa) model: 6.43E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.95E-005

Mackay model : 0.000154

Octanol/air (Koa) model: 5.14E-005

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 49.5242 E-12 cm3/molecule-sec

Half-Life = 0.216 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.592 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000112 (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 : 198.3 L/kg (MCI method)

Log Koc: 2.297 (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) = -0.7947 days (HL = 0.1604 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.498 (BCF = 31.47)

Log BAF Arnot-Gobas method (upper trophic) = 1.498 (BAF = 31.47)

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 0.258 5.18 1000

Water 21.3 900 1000

Soil 78.2 1.8e+003 1000

Sediment 0.249 8.1e+003 0

Persistence Time: 953 hr

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