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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