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CAS Num: 023769-39-3
SMILES : S1C(C)SC(C)SC1C
CHEM :
MOL FOR: C6 H12 S3
MOL WT : 180.34
------------------------------ 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) = 4.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 245.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 51.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00579 (Modified Grain method)
VP (Pa, 25 deg C) : 0.771 (Modified Grain method)
MP (exp database): 101 deg C
BP (exp database): 246.5 deg C
Subcooled liquid VP: 0.0318 mm Hg (25 deg C, Mod-Grain method)
: 4.24 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 16.6
log Kow used: 4.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 455.15 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.95E-008 atm-m3/mole (7.04E-003 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: 8.277E-005 atm-m3/mole (8.386E+000 Pa-m3/mole)
VP: 0.00579 mm Hg (source: MPBPVP)
WS: 16.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.12 (KowWin est)
Log Kaw used: -5.546 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.666
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6617
Biowin2 (Non-Linear Model) : 0.6101
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8006 (weeks )
Biowin4 (Primary Survey Model) : 3.5875 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2142
Biowin6 (MITI Non-Linear Model): 0.0469
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7157
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.0608
BioHC Half-Life (days) : 11.5018
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 4.24 Pa (0.0318 mm Hg)
Log Koa (Koawin est ): 9.666
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.08E-007
Octanol/air (Koa) model: 0.00114
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.56E-005
Mackay model : 5.66E-005
Octanol/air (Koa) model: 0.0834
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 359.6907 E-12 cm3/molecule-sec
Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.410 Min
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
4.11E-005 (Junge-Pankow, Mackay avg)
0.0834 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 602.1 L/kg (MCI method)
Log Koc: 2.780 (MCI method)
Koc : 3761 L/kg (Kow method)
Log Koc: 3.575 (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 = 2.386 (BCF = 243.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0400 days (HL = 1.097 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.540 (BCF = 346.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.540 (BAF = 346.7)
log Kow used: 4.12 (estimated)
Volatilization from Water:
Henry LC: 6.95E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.131E+004 hours (471.4 days)
Half-Life from Model Lake : 1.235E+005 hours (5148 days)
Removal In Wastewater Treatment:
Total removal: 35.83 percent
Total biodegradation: 0.37 percent
Total sludge adsorption: 35.46 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 0.0698 0.714 1000
Water 24.7 360 1000
Soil 74.6 720 1000
Sediment 0.567 3.24e+003 0
Persistence Time: 470 hr