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CAS Num: 023832-18-0

SMILES : SC(C(CC1C2)C1(C)C)(C2)C

CHEM : Bicyclo[3.1.1]heptane-2-thiol, 2,6,6-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) = 4.26

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 210.85 (Adapted Stein & Brown method)

Melting Pt (deg C): 23.45 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.209 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 27.9 (Mean VP of Antoine & Grain methods)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 14.1

log Kow used: 4.26 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 8.4181 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 : 6.51E-003 atm-m3/mole (6.59E+002 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: 3.322E-003 atm-m3/mole (3.366E+002 Pa-m3/mole)

VP: 0.209 mm Hg (source: MPBPVP)

WS: 14.1 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 4.26 (KowWin est)

Log Kaw used: -0.575 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.835

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.2986

Biowin2 (Non-Linear Model) : 0.0544

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3986 (weeks-months)

Biowin4 (Primary Survey Model) : 3.2951 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4260

Biowin6 (MITI Non-Linear Model): 0.2527

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3522

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): 25.7 Pa (0.193 mm Hg)

Log Koa (Koawin est ): 4.835

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

Mackay model : 1.17E-007

Octanol/air (Koa) model: 1.68E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.21E-006

Mackay model : 9.33E-006

Octanol/air (Koa) model: 1.34E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 38.2452 E-12 cm3/molecule-sec

Half-Life = 0.280 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.356 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

6.77E-006 (Junge-Pankow, Mackay avg)

1.34E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1504 L/kg (MCI method)

Log Koc: 3.177 (MCI method)

Koc : 4976 L/kg (Kow method)

Log Koc: 3.697 (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 = 2.478 (BCF = 300.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.4355 days (HL = 2.726 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.851 (BCF = 709.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.854 (BAF = 714)

log Kow used: 4.26 (estimated)

Volatilization from Water:

Henry LC: 0.00651 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.449 hours

Half-Life from Model Lake : 125.2 hours (5.218 days)

Removal In Wastewater Treatment:

Total removal: 79.74 percent

Total biodegradation: 0.20 percent

Total sludge adsorption: 31.37 percent

Total to Air: 48.16 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.68 6.71 1000

Water 20.5 900 1000

Soil 76.1 1.8e+003 1000

Sediment 1.73 8.1e+003 0

Persistence Time: 391 hr

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