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CAS Num: 000828-26-2

SMILES : S(C(SC(S1)(C)C)(C)C)C1(C)C

CHEM : 1,3,5-Trithiane, 2,2,4,4,6,6-hexamethyl-

MOL FOR: C9 H18 S3

MOL WT : 222.42

------------------------------ 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) = 7.60

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

Boiling Pt (deg C): 269.84 (Adapted Stein & Brown method)

Melting Pt (deg C): 88.17 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00235 (Modified Grain method)

VP (Pa, 25 deg C) : 0.314 (Modified Grain method)

Subcooled liquid VP: 0.00953 mm Hg (25 deg C, Mod-Grain method)

: 1.27 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.01091

log Kow used: 7.60 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.6447 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.63E-007 atm-m3/mole (1.65E-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: 6.304E-002 atm-m3/mole (6.387E+003 Pa-m3/mole)

VP: 0.00235 mm Hg (source: MPBPVP)

WS: 0.0109 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.60 (KowWin est)

Log Kaw used: -5.176 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.776

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.0899

Biowin2 (Non-Linear Model) : 0.0049

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0713 (months )

Biowin4 (Primary Survey Model) : 3.0665 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2557

Biowin6 (MITI Non-Linear Model): 0.0703

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6440

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 2.7120

BioHC Half-Life (days) : 515.2482

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

Vapor pressure (liquid/subcooled): 1.27 Pa (0.00953 mm Hg)

Log Koa (Koawin est ): 12.776

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

Mackay model : 2.36E-006

Octanol/air (Koa) model: 1.47

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.53E-005

Mackay model : 0.000189

Octanol/air (Koa) model: 0.992

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 6.1037 E-12 cm3/molecule-sec

Half-Life = 1.752 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 21.029 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000137 (Junge-Pankow, Mackay avg)

0.992 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1860 L/kg (MCI method)

Log Koc: 3.270 (MCI method)

Koc : 3.941E+006 L/kg (Kow method)

Log Koc: 6.596 (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 = 3.832 (BCF = 6798 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.8022 days (HL = 6.342 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.438 (BCF = 274)

Log BAF Arnot-Gobas method (upper trophic) = 3.989 (BAF = 9760)

log Kow used: 7.60 (estimated)

Volatilization from Water:

Henry LC: 1.63E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5358 hours (223.3 days)

Half-Life from Model Lake : 5.858E+004 hours (2441 days)

Removal In Wastewater Treatment:

Total removal: 93.99 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.21 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 0.377 42 1000

Water 11.7 1.44e+003 1000

Soil 87.4 2.88e+003 1000

Sediment 0.501 1.3e+004 0

Persistence Time: 2.07e+003 hr

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