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CAS Number: 3347-22-6
SMILES : c1ccc2C(=O)C(S3)=C(SC(C(#N))=C3C(#N))C(=O)c2c1
CHEM : Dithianone
MOL FOR: C14 H4 N2 O2 S2
MOL WT : 296.32
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 2.98
Log Kow (Exper. database match) = 2.84
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 513.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 219.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.84E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.18E-008 (Modified Grain method)
MP (exp database): 225 deg C
VP (exp database): 2.03E-11 mm Hg (2.71E-009 Pa) at 25 deg C
Subcooled liquid VP: 1.93E-009 mm Hg (25 deg C, exp database VP )
: 2.57E-007 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 26.31
log Kow used: 2.84 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.14 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (2003); pH 7
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4848.9 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Nitriles
Quinones
Nitriles, Polyaliphatic
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.89E-017 atm-m3/mole (3.95E-012 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 5.65E-11 atm-m3/mole (5.72E-006 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.310E-012 atm-m3/mole (1.327E-007 Pa-m3/mole)
VP: 8.84E-011 mm Hg (source: MPBPVP)
WS: 26.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.84 (exp database)
Log Kaw used: -8.636 (exp database)
Log Koa (KOAWIN v1.10 estimate): 11.476
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2341
Biowin2 (Non-Linear Model) : 0.9992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3346 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2454 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2422
Biowin6 (MITI Non-Linear Model): 0.0319
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3294
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): 2.57E-007 Pa (1.93E-009 mm Hg)
Log Koa (Koawin est ): 11.476
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 11.7
Octanol/air (Koa) model: 0.0735
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 0.855
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.4402 E-12 cm3/molecule-sec
Half-Life = 0.523 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.279 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175437 E-17 cm3/molecule-sec
Half-Life = 6.532 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
0.998 (Junge-Pankow, Mackay avg)
0.855 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2213 L/kg (MCI method)
Log Koc: 3.345 (MCI method)
Koc : 1.514E+004 L/kg (Kow method)
Log Koc: 4.180 (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 v3.01):
Log BCF from regression-based method = 0.956 (BCF = 9.031 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3404 days (HL = 0.4566 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.720 (BCF = 52.43)
Log BAF Arnot-Gobas method (upper trophic) = 1.720 (BAF = 52.43)
log Kow used: 2.84 (expkow database)
Volatilization from Water:
Henry LC: 5.65E-011 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.784E+007 hours (7.432E+005 days)
Half-Life from Model Lake : 1.946E+008 hours (8.108E+006 days)
Removal In Wastewater Treatment:
Total removal: 4.54 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.42 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 0.0427 11.6 1000
Water 11.9 900 1000
Soil 86.6 1.8e+003 1000
Sediment 1.49 8.1e+003 0
Persistence Time: 1.74e+003 hr