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CAS Number: 53626-94-1

SMILES : CC(C)C(=O)SCC=C(C)C

CHEM : S-(3-methyl-2-buten-1-yl) 2-methylpropanethioate

MOL FOR: C9 H16 O1 S1

MOL WT : 172.29

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 2.94

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

Boiling Pt (deg C): 229.60 (Adapted Stein & Brown method)

Melting Pt (deg C): -5.64 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0798 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 10.6 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 185.8

log Kow used: 2.94 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 987.74 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Vinyl/Allyl Esters

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

Bond Method : 3.55E-004 atm-m3/mole (3.59E+001 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: 9.737E-005 atm-m3/mole (9.866E+000 Pa-m3/mole)

VP: 0.0798 mm Hg (source: MPBPVP)

WS: 186 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.94 (KowWin est)

Log Kaw used: -1.838 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.778

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6655

Biowin2 (Non-Linear Model) : 0.6370

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8184 (weeks )

Biowin4 (Primary Survey Model) : 3.5992 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2062

Biowin6 (MITI Non-Linear Model): 0.1179

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3044

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): 10 Pa (0.0752 mm Hg)

Log Koa (Koawin est ): 4.778

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

Mackay model : 2.99E-007

Octanol/air (Koa) model: 1.47E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.08E-005

Mackay model : 2.39E-005

Octanol/air (Koa) model: 1.18E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 94.5172 E-12 cm3/molecule-sec

Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.358 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.378 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1.74E-005 (Junge-Pankow, Mackay avg)

1.18E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 41.75 L/kg (MCI method)

Log Koc: 1.621 (MCI method)

Koc : 209.9 L/kg (Kow method)

Log Koc: 2.322 (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 v3.01):

Log BCF from regression-based method = 1.605 (BCF = 40.31 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1637 days (HL = 0.686 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.841 (BCF = 69.3)

Log BAF Arnot-Gobas method (upper trophic) = 1.841 (BAF = 69.3)

log Kow used: 2.94 (estimated)

Volatilization from Water:

Henry LC: 0.000355 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.504 hours

Half-Life from Model Lake : 148.3 hours (6.179 days)

Removal In Wastewater Treatment:

Total removal: 18.22 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 4.69 percent

Total to Air: 13.43 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.202 0.518 1000

Water 36 360 1000

Soil 63.7 720 1000

Sediment 0.128 3.24e+003 0

Persistence Time: 228 hr

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