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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


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

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