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CAS Number: 72445-42-2


CHEM : 4,8-Epithioazulene, decahydro-3a-methyl-7-methylene-1-(1-methylethyl)

-, [1S-(1a,3aa,4a,8a,8aa)]-

MOL FOR: C15 H24 S1

MOL WT : 236.42

------------------------------ EPI SUMMARY (v4.00) --------------------------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Water Solubility (mg/L): ------

Physical Property Inputs:

Vapor Pressure (mm Hg) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 5.38

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

Boiling Pt (deg C): 284.85 (Adapted Stein & Brown method)

Melting Pt (deg C): 76.44 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00141 (Modified Grain method)

VP (Pa, 25 deg C) : 0.188 (Modified Grain method)

Subcooled liquid VP: 0.00434 mm Hg (25 deg C, Mod-Grain method)

: 0.579 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.713

log Kow used: 5.38 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.14895 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 2.36E-003 atm-m3/mole (2.39E+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: 6.152E-004 atm-m3/mole (6.233E+001 Pa-m3/mole)

VP: 0.00141 mm Hg (source: MPBPVP)

WS: 0.713 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.38 (KowWin est)

Log Kaw used: -1.016 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.396

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4511

Biowin2 (Non-Linear Model) : 0.1119

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4646 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3532 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1680

Biowin6 (MITI Non-Linear Model): 0.0306

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3720

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 2.7996

BioHC Half-Life (days) : 630.3505

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

Vapor pressure (liquid/subcooled): 0.579 Pa (0.00434 mm Hg)

Log Koa (Koawin est ): 6.396

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

Mackay model : 5.18E-006

Octanol/air (Koa) model: 6.11E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000187

Mackay model : 0.000415

Octanol/air (Koa) model: 4.89E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 90.7113 E-12 cm3/molecule-sec

Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.415 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000301 (Junge-Pankow, Mackay avg)

4.89E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3.382E+004 L/kg (MCI method)

Log Koc: 4.529 (MCI method)

Koc : 4.666E+004 L/kg (Kow method)

Log Koc: 4.669 (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 = 3.217 (BCF = 1650 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.0369 days (HL = 10.89 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.525 (BCF = 3347)

Log BAF Arnot-Gobas method (upper trophic) = 3.836 (BAF = 6859)

log Kow used: 5.38 (estimated)

Volatilization from Water:

Henry LC: 0.00236 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.95 hours

Half-Life from Model Lake : 150.2 hours (6.259 days)

Removal In Wastewater Treatment:

Total removal: 88.40 percent

Total biodegradation: 0.66 percent

Total sludge adsorption: 81.47 percent

Total to Air: 6.28 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.168 2.52 1000

Water 7.56 900 1000

Soil 78 1.8e+003 1000

Sediment 14.3 8.1e+003 0

Persistence Time: 1.08e+003 hr

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