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CAS Number: 36031-35-3

SMILES : CC1CC(CC2C1(CC(=C(C)C)C(=O)C2)C)OC(=O)C=CSC

CHEM :

MOL FOR: C19 H28 O3 S1

MOL WT : 336.49

------------------------------ EPI SUMMARY (v4.11) --------------------------

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 v1.68 estimate) = 5.15

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

Boiling Pt (deg C): 412.29 (Adapted Stein & Brown method)

Melting Pt (deg C): 152.79 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.08E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 2.77E-005 (Modified Grain method)

Subcooled liquid VP: 4.17E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000556 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 0.2966

log Kow used: 5.15 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.85461 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Vinyl/Allyl Ketones

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

Bond Method : 8.46E-009 atm-m3/mole (8.57E-004 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: 3.105E-007 atm-m3/mole (3.146E-002 Pa-m3/mole)

VP: 2.08E-007 mm Hg (source: MPBPVP)

WS: 0.297 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.15 (KowWin est)

Log Kaw used: -6.461 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.611

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5844

Biowin2 (Non-Linear Model) : 0.5334

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3612 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4156 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3708

Biowin6 (MITI Non-Linear Model): 0.0574

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6248

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): 0.000556 Pa (4.17E-006 mm Hg)

Log Koa (Koawin est ): 11.611

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

Mackay model : 0.0054

Octanol/air (Koa) model: 0.1

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.163

Mackay model : 0.302

Octanol/air (Koa) model: 0.889

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 146.0216 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 148.6816 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.879 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.863 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 48.146873 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 48.234371 E-17 cm3/molecule-sec [Trans-]

Half-Life = 0.571 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 0.570 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.232 (Junge-Pankow, Mackay avg)

0.889 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 6170 L/kg (MCI method)

Log Koc: 3.790 (MCI method)

Koc : 8012 L/kg (Kow method)

Log Koc: 3.904 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 2.203E-003 L/mol-sec

Kb Half-Life at pH 8: 9.968 years

Kb Half-Life at pH 7: 99.676 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 3.067 (BCF = 1168 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.4386 days (HL = 2.745 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.011 (BCF = 1024)

Log BAF Arnot-Gobas method (upper trophic) = 3.033 (BAF = 1079)

log Kow used: 5.15 (estimated)

Volatilization from Water:

Henry LC: 8.46E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.27E+005 hours (5290 days)

Half-Life from Model Lake : 1.385E+006 hours (5.771E+004 days)

Removal In Wastewater Treatment:

Total removal: 81.93 percent

Total biodegradation: 0.71 percent

Total sludge adsorption: 81.22 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0147 0.431 1000

Water 15.4 900 1000

Soil 79.1 1.8e+003 1000

Sediment 5.47 8.1e+003 0

Persistence Time: 1.22e+003 hr

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