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CAS Num: 025103-58-6

SMILES : SC(CCC)(CCCC)CCCC

CHEM : tert-Dodecanethiol

MOL FOR: C12 H26 S1

MOL WT : 202.40

------------------------------ 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) = 6.07

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

Boiling Pt (deg C): 251.43 (Adapted Stein & Brown method)

Melting Pt (deg C): 11.94 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0913 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 12.2 (Mean VP of Antoine & Grain methods)

MP (exp database): -7.5 deg C

BP (exp database): 227-248 deg C

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

Water Solubility at 25 deg C (mg/L): 0.2801

log Kow used: 6.07 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.21425 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 : 5.90E-002 atm-m3/mole (5.98E+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: 8.681E-002 atm-m3/mole (8.796E+003 Pa-m3/mole)

VP: 0.0913 mm Hg (source: MPBPVP)

WS: 0.28 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.07 (KowWin est)

Log Kaw used: 0.382 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.688

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6841

Biowin2 (Non-Linear Model) : 0.8908

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1365 (weeks )

Biowin4 (Primary Survey Model) : 3.9404 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5742

Biowin6 (MITI Non-Linear Model): 0.6401

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1644

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 11.4 Pa (0.0858 mm Hg)

Log Koa (Koawin est ): 5.688

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

Mackay model : 2.62E-007

Octanol/air (Koa) model: 1.2E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.47E-006

Mackay model : 2.1E-005

Octanol/air (Koa) model: 9.57E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 43.5135 E-12 cm3/molecule-sec

Half-Life = 0.246 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.950 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.52E-005 (Junge-Pankow, Mackay avg)

9.57E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 6645 L/kg (MCI method)

Log Koc: 3.822 (MCI method)

Koc : 1.852E+005 L/kg (Kow method)

Log Koc: 5.268 (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 = 2.296 (BCF = 197.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.5072 days (HL = 3.215 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.020 (BCF = 1046)

Log BAF Arnot-Gobas method (upper trophic) = 3.217 (BAF = 1647)

log Kow used: 6.07 (estimated)

Volatilization from Water:

Henry LC: 0.059 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.466 hours

Half-Life from Model Lake : 135.3 hours (5.637 days)

Removal In Wastewater Treatment (recommended maximum 95%):

Total removal: 96.01 percent

Total biodegradation: 0.49 percent

Total sludge adsorption: 76.05 percent

Total to Air: 19.47 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.49 5.9 1000

Water 29.2 360 1000

Soil 62.7 720 1000

Sediment 5.56 3.24e+003 0

Persistence Time: 216 hr

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