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CAS Number: 6007-26-7

SMILES : S(CCC1)C(S1)C

CHEM : 1,3-DITHIANE, 2-METHYL-

MOL FOR: C5 H10 S2

MOL WT : 134.26

------------------------------ 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) = 2.60

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 184.77 (Adapted Stein & Brown method)

Melting Pt (deg C): 14.73 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.765 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 102 (Mean VP of Antoine & Grain methods)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 537.6

log Kow used: 2.60 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2169.3 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 6.51E-006 atm-m3/mole (6.60E-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: 2.514E-004 atm-m3/mole (2.547E+001 Pa-m3/mole)

VP: 0.765 mm Hg (source: MPBPVP)

WS: 538 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 2.60 (KowWin est)

Log Kaw used: -3.575 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.175

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6836

Biowin2 (Non-Linear Model) : 0.7507

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9025 (weeks )

Biowin4 (Primary Survey Model) : 3.6540 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3848

Biowin6 (MITI Non-Linear Model): 0.3207

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4359

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 1.2064

BioHC Half-Life (days) : 16.0844

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 92.8 Pa (0.696 mm Hg)

Log Koa (Koawin est ): 6.175

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 3.23E-008

Octanol/air (Koa) model: 3.67E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.17E-006

Mackay model : 2.59E-006

Octanol/air (Koa) model: 2.94E-005

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 140.9315 E-12 cm3/molecule-sec

Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.911 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1.88E-006 (Junge-Pankow, Mackay avg)

2.94E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 233.9 L/kg (MCI method)

Log Koc: 2.369 (MCI method)

Koc : 180.4 L/kg (Kow method)

Log Koc: 2.256 (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 = 1.379 (BCF = 23.94 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5373 days (HL = 0.2902 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.483 (BCF = 30.4)

Log BAF Arnot-Gobas method (upper trophic) = 1.483 (BAF = 30.4)

log Kow used: 2.60 (estimated)

Volatilization from Water:

Henry LC: 6.51E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 105.4 hours (4.391 days)

Half-Life from Model Lake : 1247 hours (51.95 days)

Removal In Wastewater Treatment:

Total removal: 3.77 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 3.30 percent

Total to Air: 0.36 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.198 1.82 1000

Water 26 360 1000

Soil 73.5 720 1000

Sediment 0.28 3.24e+003 0

Persistence Time: 446 hr

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