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CAS Num: 039067-80-6


CHEM : 2,6-Octadiene-1-thiol, 3,7-dimethyl-, (E)-

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) = 4.88

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

Boiling Pt (deg C): 234.83 (Adapted Stein & Brown method)

Melting Pt (deg C): -24.43 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0607 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 8.1 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 4.179

log Kow used: 4.88 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 11.482 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 : 3.61E-002 atm-m3/mole (3.66E+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: 3.255E-003 atm-m3/mole (3.298E+002 Pa-m3/mole)

VP: 0.0607 mm Hg (source: MPBPVP)

WS: 4.18 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.88 (KowWin est)

Log Kaw used: 0.169 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.711

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6665

Biowin2 (Non-Linear Model) : 0.6434

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8228 (weeks )

Biowin4 (Primary Survey Model) : 3.6020 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3673

Biowin6 (MITI Non-Linear Model): 0.2714

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5283

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): 7.69 Pa (0.0577 mm Hg)

Log Koa (Koawin est ): 4.711

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

Mackay model : 3.9E-007

Octanol/air (Koa) model: 1.26E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.41E-005

Mackay model : 3.12E-005

Octanol/air (Koa) model: 1.01E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 216.2908 E-12 cm3/molecule-sec

Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.593 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec

Half-Life = 0.013 Days (at 7E11 mol/cm3)

Half-Life = 19.189 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

2.26E-005 (Junge-Pankow, Mackay avg)

1.01E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1958 L/kg (MCI method)

Log Koc: 3.292 (MCI method)

Koc : 1.718E+004 L/kg (Kow method)

Log Koc: 4.235 (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 = 2.886 (BCF = 768.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.5311 days (HL = 3.397 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.067 (BCF = 1168)

Log BAF Arnot-Gobas method (upper trophic) = 3.086 (BAF = 1218)

log Kow used: 4.88 (estimated)

Volatilization from Water:

Henry LC: 0.0361 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.353 hours

Half-Life from Model Lake : 124.2 hours (5.175 days)

Removal In Wastewater Treatment (recommended maximum 95%):

Total removal: 95.83 percent

Total biodegradation: 0.22 percent

Total sludge adsorption: 49.36 percent

Total to Air: 46.25 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.181 0.252 1000

Water 41.7 360 1000

Soil 55.4 720 1000

Sediment 2.67 3.24e+003 0

Persistence Time: 148 hr

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