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CAS Number: 252736-36-0
SMILES : CCCSSCc1ccco1
CHEM : 2-(propyldisulfanylmethyl)furan
MOL FOR: C8 H12 O1 S2
MOL WT : 188.30
------------------------------ 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) = 3.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 264.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 36.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00986 (Modified Grain method)
VP (Pa, 25 deg C) : 1.31 (Modified Grain method)
Subcooled liquid VP: 0.0124 mm Hg (25 deg C, Mod-Grain method)
: 1.65 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 21.94
log Kow used: 3.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 19.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.72E-004 atm-m3/mole (1.74E+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: 1.113E-004 atm-m3/mole (1.128E+001 Pa-m3/mole)
VP: 0.00986 mm Hg (source: MPBPVP)
WS: 21.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.93 (KowWin est)
Log Kaw used: -2.153 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.083
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6579
Biowin2 (Non-Linear Model) : 0.5829
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7830 (weeks )
Biowin4 (Primary Survey Model) : 3.5761 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2201
Biowin6 (MITI Non-Linear Model): 0.1423
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): 1.65 Pa (0.0124 mm Hg)
Log Koa (Koawin est ): 6.083
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.81E-006
Octanol/air (Koa) model: 2.97E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.55E-005
Mackay model : 0.000145
Octanol/air (Koa) model: 2.38E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 343.1985 E-12 cm3/molecule-sec
Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 22.439 Min
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000105 (Junge-Pankow, Mackay avg)
2.38E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2700 L/kg (MCI method)
Log Koc: 3.431 (MCI method)
Koc : 2573 L/kg (Kow method)
Log Koc: 3.410 (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 = 0.922 (BCF = 8.348 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4121 days (HL = 0.3871 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.143 (BCF = 139)
Log BAF Arnot-Gobas method (upper trophic) = 2.143 (BAF = 139)
log Kow used: 3.93 (estimated)
Volatilization from Water:
Henry LC: 0.000172 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.071 hours
Half-Life from Model Lake : 181.3 hours (7.554 days)
Removal In Wastewater Treatment:
Total removal: 31.84 percent
Total biodegradation: 0.28 percent
Total sludge adsorption: 25.86 percent
Total to Air: 5.69 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.105 0.748 1000
Water 19.5 360 1000
Soil 78.7 720 1000
Sediment 1.68 3.24e+003 0
Persistence Time: 433 hr