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CAS Number: 95936-66-6

SMILES : CC1CC(C)SS1

CHEM : 3,5-dimethyl-1,2-dithiolane

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) = 3.09

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

Boiling Pt (deg C): 176.85 (Adapted Stein & Brown method)

Melting Pt (deg C): 12.06 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.12 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 150 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 204.2

log Kow used: 3.09 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 167.33 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.25E-003 atm-m3/mole (1.27E+002 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: 9.689E-004 atm-m3/mole (9.818E+001 Pa-m3/mole)

VP: 1.12 mm Hg (source: MPBPVP)

WS: 204 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.09 (KowWin est)

Log Kaw used: -1.292 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.382

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) : 0.3582

Biowin6 (MITI Non-Linear Model): 0.2086

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6358

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.9592

BioHC Half-Life (days) : 9.1033

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

Vapor pressure (liquid/subcooled): 136 Pa (1.02 mm Hg)

Log Koa (Koawin est ): 4.382

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

Mackay model : 2.21E-008

Octanol/air (Koa) model: 5.92E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 7.97E-007

Mackay model : 1.76E-006

Octanol/air (Koa) model: 4.73E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 250.0627 E-12 cm3/molecule-sec

Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.513 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.28E-006 (Junge-Pankow, Mackay avg)

4.73E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 205.9 L/kg (MCI method)

Log Koc: 2.314 (MCI method)

Koc : 480.2 L/kg (Kow method)

Log Koc: 2.681 (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 = 1.704 (BCF = 50.57 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3208 days (HL = 0.4777 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.892 (BCF = 77.97)

Log BAF Arnot-Gobas method (upper trophic) = 1.892 (BAF = 77.98)

log Kow used: 3.09 (estimated)

Volatilization from Water:

Henry LC: 0.00125 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.725 hours

Half-Life from Model Lake : 116 hours (4.832 days)

Removal In Wastewater Treatment:

Total removal: 37.61 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 5.26 percent

Total to Air: 32.26 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.394 1.03 1000

Water 28.7 360 1000

Soil 70.6 720 1000

Sediment 0.28 3.24e+003 0

Persistence Time: 237 hr

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