SMILES : S(C(SC(S1)(C)C)(C)C)C1(C)C
CHEM : 1,3,5-Trithiane, 2,2,4,4,6,6-hexamethyl-
CAS NUM: 000828-26-2
MOL FOR: C9 H18 S3
MOL WT : 222.42
------------------------------ EPI SUMMARY (v3.20) --------------------------
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 v1.42):
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)
Subcooled liquid VP: 0.00953 mm Hg (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 v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.63E-007 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 6.304E-002 atm-m3/mole
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,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2221
Log Koc: 3.347
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 3.995 (BCF = 9876)
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: 8040 hours (335 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 0.147 42 1000
Water 1.33 1.44e+003 1000
Soil 35.2 2.88e+003 1000
Sediment 63.4 1.3e+004 0
Persistence Time: 5.27e+003 hr