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CAS Number: 61197-06-6
SMILES : CSSc1cc(C)oc1C
CHEM : 2,5-dimethyl-3-(methyldisulfanyl)furan
MOL FOR: C7 H10 O1 S2
MOL WT : 174.28
------------------------------ 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) = 3.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 247.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 37.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.023 (Modified Grain method)
VP (Pa, 25 deg C) : 3.06 (Modified Grain method)
Subcooled liquid VP: 0.0301 mm Hg (25 deg C, Mod-Grain method)
: 4.01 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 54.09
log Kow used: 3.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 65.242 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.95E-004 atm-m3/mole (2.99E+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: 9.751E-005 atm-m3/mole (9.880E+000 Pa-m3/mole)
VP: 0.023 mm Hg (source: MPBPVP)
WS: 54.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.55 (KowWin est)
Log Kaw used: -1.919 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.469
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7739
Biowin2 (Non-Linear Model) : 0.8440
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6643 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4592 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2852
Biowin6 (MITI Non-Linear Model): 0.1479
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0825
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): 4.01 Pa (0.0301 mm Hg)
Log Koa (Koawin est ): 5.469
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.48E-007
Octanol/air (Koa) model: 7.23E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.7E-005
Mackay model : 5.98E-005
Octanol/air (Koa) model: 5.78E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 426.3328 E-12 cm3/molecule-sec
Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.064 Min
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
4.34E-005 (Junge-Pankow, Mackay avg)
5.78E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1172 L/kg (MCI method)
Log Koc: 3.069 (MCI method)
Koc : 1204 L/kg (Kow method)
Log Koc: 3.081 (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 = 0.672 (BCF = 4.696 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5554 days (HL = 0.2784 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.952 (BCF = 89.58)
Log BAF Arnot-Gobas method (upper trophic) = 1.952 (BAF = 89.58)
log Kow used: 3.55 (estimated)
Volatilization from Water:
Henry LC: 0.000295 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.967 hours
Half-Life from Model Lake : 154 hours (6.416 days)
Removal In Wastewater Treatment:
Total removal: 23.91 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 13.26 percent
Total to Air: 10.47 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0505 0.602 1000
Water 12.3 900 1000
Soil 86.8 1.8e+003 1000
Sediment 0.807 8.1e+003 0
Persistence Time: 877 hr