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CAS Num: 038325-25-6
SMILES : O(C(C(SC(OCC1)(C12)C)(S2)C3)C)C3
CHEM : Spiro[1,3-dithiolo[4,5-b]furan-2,3 (2 H)-furan], hexahydro-2 ,3a-dime
thyl-
MOL FOR: C10 H16 O2 S2
MOL WT : 232.36
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 300.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 102.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000344 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0459 (Modified Grain method)
Subcooled liquid VP: 0.00195 mm Hg (25 deg C, Mod-Grain method)
: 0.26 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 68.67
log Kow used: 3.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 691.58 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.11E-011 atm-m3/mole (5.18E-006 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: 1.532E-006 atm-m3/mole (1.552E-001 Pa-m3/mole)
VP: 0.000344 mm Hg (source: MPBPVP)
WS: 68.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.08 (KowWin est)
Log Kaw used: -8.680 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.760
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.4257
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2441 (months )
Biowin4 (Primary Survey Model) : 3.1861 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2637
Biowin6 (MITI Non-Linear Model): 0.0535
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9072
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): 0.26 Pa (0.00195 mm Hg)
Log Koa (Koawin est ): 11.760
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.15E-005
Octanol/air (Koa) model: 0.141
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000417
Mackay model : 0.000922
Octanol/air (Koa) model: 0.919
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 54.1584 E-12 cm3/molecule-sec
Half-Life = 0.197 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.370 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000669 (Junge-Pankow, Mackay avg)
0.919 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 209.8 L/kg (MCI method)
Log Koc: 2.322 (MCI method)
Koc : 280.2 L/kg (Kow method)
Log Koc: 2.448 (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 = 1.702 (BCF = 50.34 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2803 days (HL = 0.5245 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.906 (BCF = 80.52)
Log BAF Arnot-Gobas method (upper trophic) = 1.906 (BAF = 80.52)
log Kow used: 3.08 (estimated)
Volatilization from Water:
Henry LC: 5.11E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.747E+007 hours (7.277E+005 days)
Half-Life from Model Lake : 1.905E+008 hours (7.939E+006 days)
Removal In Wastewater Treatment:
Total removal: 6.43 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.30 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.000276 4.74 1000
Water 12.6 1.44e+003 1000
Soil 87.3 2.88e+003 1000
Sediment 0.164 1.3e+004 0
Persistence Time: 2.52e+003 hr