This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number:
SMILES : CCCC(=S)OCc1ccco1
CHEM : O-(2-furylmethyl) butanethioate
MOL FOR: C9 H12 O2 S1
MOL WT : 184.25
------------------------------ 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) = 2.98
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 259.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 56.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00834 (Modified Grain method)
VP (Pa, 25 deg C) : 1.11 (Modified Grain method)
Subcooled liquid VP: 0.0163 mm Hg (25 deg C, Mod-Grain method)
: 2.17 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 148.7
log Kow used: 2.98 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 35.058 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.04E-004 atm-m3/mole (1.05E+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: 1.360E-005 atm-m3/mole (1.378E+000 Pa-m3/mole)
VP: 0.00834 mm Hg (source: MPBPVP)
WS: 149 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.98 (KowWin est)
Log Kaw used: -2.371 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.351
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6598
Biowin2 (Non-Linear Model) : 0.5968
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7920 (weeks )
Biowin4 (Primary Survey Model) : 3.5819 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2322
Biowin6 (MITI Non-Linear Model): 0.1572
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5149
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): 2.17 Pa (0.0163 mm Hg)
Log Koa (Koawin est ): 5.351
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.38E-006
Octanol/air (Koa) model: 5.51E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.99E-005
Mackay model : 0.00011
Octanol/air (Koa) model: 4.41E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 111.6707 E-12 cm3/molecule-sec
Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.149 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
8.01E-005 (Junge-Pankow, Mackay avg)
4.41E-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 : 607.1 L/kg (Kow method)
Log Koc: 2.783 (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 = 1.635 (BCF = 43.19 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6936 days (HL = 0.2025 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.657 (BCF = 45.36)
Log BAF Arnot-Gobas method (upper trophic) = 1.657 (BAF = 45.36)
log Kow used: 2.98 (estimated)
Volatilization from Water:
Henry LC: 0.000104 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.027 hours
Half-Life from Model Lake : 212.3 hours (8.845 days)
Removal In Wastewater Treatment:
Total removal: 10.22 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.25 percent
Total to Air: 4.86 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.361 2.3 1000
Water 24.5 360 1000
Soil 74.9 720 1000
Sediment 0.196 3.24e+003 0
Persistence Time: 390 hr