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CAS Number: 5296-64-0

SMILES : c1ccccc1SCC=C

CHEM : Allyl phenyl sulfide

MOL FOR: C9 H10 S1

MOL WT : 150.24

------------------------------ 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) = 3.44

Log Kow (Exper. database match) = 3.51

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 225.73 (Adapted Stein & Brown method)

Melting Pt (deg C): -2.39 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0976 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 13 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 76.12

log Kow used: 3.51 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 25.252 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.06E-004 atm-m3/mole (2.09E+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: 2.535E-004 atm-m3/mole (2.568E+001 Pa-m3/mole)

VP: 0.0976 mm Hg (source: MPBPVP)

WS: 76.1 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.51 (exp database)

Log Kaw used: -2.075 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.585

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8041

Biowin2 (Non-Linear Model) : 0.9355

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8892 (weeks )

Biowin4 (Primary Survey Model) : 3.6359 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3743

Biowin6 (MITI Non-Linear Model): 0.3327

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3825

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.7286

BioHC Half-Life (days) : 5.3532

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

Vapor pressure (liquid/subcooled): 12.2 Pa (0.0915 mm Hg)

Log Koa (Koawin est ): 5.585

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

Mackay model : 2.46E-007

Octanol/air (Koa) model: 9.44E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.88E-006

Mackay model : 1.97E-005

Octanol/air (Koa) model: 7.55E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 46.1559 E-12 cm3/molecule-sec

Half-Life = 0.232 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.781 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

Fraction sorbed to airborne particulates (phi):

1.43E-005 (Junge-Pankow, Mackay avg)

7.55E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1482 L/kg (MCI method)

Log Koc: 3.171 (MCI method)

Koc : 1112 L/kg (Kow method)

Log Koc: 3.046 (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 = 1.983 (BCF = 96.14 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2219 days (HL = 0.6 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.161 (BCF = 145)

Log BAF Arnot-Gobas method (upper trophic) = 2.161 (BAF = 145)

log Kow used: 3.51 (expkow database)

Volatilization from Water:

Henry LC: 0.000206 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.734 hours

Half-Life from Model Lake : 154.4 hours (6.434 days)

Removal In Wastewater Treatment:

Total removal: 20.63 percent

Total biodegradation: 0.17 percent

Total sludge adsorption: 12.53 percent

Total to Air: 7.93 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.621 4.48 1000

Water 19.4 360 1000

Soil 79 720 1000

Sediment 0.971 3.24e+003 0

Persistence Time: 425 hr

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