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CAS Number:
SMILES : CCC(=S)OCc1ccccc1
CHEM : O-benzyl propanethioate
MOL FOR: C10 H12 O1 S1
MOL WT : 180.27
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 271.83 (Adapted Stein & Brown method)
Melting Pt (deg C): 50.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00497 (Modified Grain method)
VP (Pa, 25 deg C) : 0.663 (Modified Grain method)
Subcooled liquid VP: 0.00859 mm Hg (25 deg C, Mod-Grain method)
: 1.15 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 118.3
log Kow used: 3.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.809 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.86E-005 atm-m3/mole (7.96E+000 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: 9.965E-006 atm-m3/mole (1.010E+000 Pa-m3/mole)
VP: 0.00497 mm Hg (source: MPBPVP)
WS: 118 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.12 (KowWin est)
Log Kaw used: -2.493 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.613
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7898
Biowin2 (Non-Linear Model) : 0.9045
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8228 (weeks )
Biowin4 (Primary Survey Model) : 3.5925 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2111
Biowin6 (MITI Non-Linear Model): 0.1476
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5162
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): 1.15 Pa (0.00859 mm Hg)
Log Koa (Koawin est ): 5.613
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.62E-006
Octanol/air (Koa) model: 1.01E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.46E-005
Mackay model : 0.00021
Octanol/air (Koa) model: 8.06E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.9788 E-12 cm3/molecule-sec
Half-Life = 0.765 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.182 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000152 (Junge-Pankow, Mackay avg)
8.06E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 156.7 L/kg (MCI method)
Log Koc: 2.195 (MCI method)
Koc : 725.6 L/kg (Kow method)
Log Koc: 2.861 (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 = 1.727 (BCF = 53.36 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8059 days (HL = 0.1563 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.644 (BCF = 44.07)
Log BAF Arnot-Gobas method (upper trophic) = 1.644 (BAF = 44.07)
log Kow used: 3.12 (estimated)
Volatilization from Water:
Henry LC: 7.86E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 11.37 hours
Half-Life from Model Lake : 236.6 hours (9.86 days)
Removal In Wastewater Treatment:
Total removal: 10.43 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.57 percent
Total to Air: 3.73 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.14 18.4 1000
Water 24.5 360 1000
Soil 73.1 720 1000
Sediment 0.196 3.24e+003 0
Persistence Time: 409 hr