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CAS Number: 183554-24-7
SMILES : CCCSC(CC)SSCC
CHEM :
MOL FOR: C8 H18 S3
MOL WT : 210.41
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 4.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 277.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 21.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00628 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.837 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.573
log Kow used: 4.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.1222 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.34E-005 atm-m3/mole (5.41E+000 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: 2.296E-004 atm-m3/mole (2.326E+001 Pa-m3/mole)
VP: 0.00628 mm Hg (source: MPBPVP)
WS: 7.57 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.34 (KowWin est)
Log Kaw used: -2.661 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.001
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6474
Biowin2 (Non-Linear Model) : 0.5052
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7342 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5442 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2344
Biowin6 (MITI Non-Linear Model): 0.1333
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5355
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.9549
BioHC Half-Life (days) : 9.0138
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.875 Pa (0.00656 mm Hg)
Log Koa (Koawin est ): 7.001
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.43E-006
Octanol/air (Koa) model: 2.46E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000124
Mackay model : 0.000274
Octanol/air (Koa) model: 0.000197
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 390.9219 E-12 cm3/molecule-sec
Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.700 Min
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000199 (Junge-Pankow, Mackay avg)
0.000197 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2436 L/kg (MCI method)
Log Koc: 3.387 (MCI method)
Koc : 5838 L/kg (Kow method)
Log Koc: 3.766 (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 v3.01):
Log BCF from regression-based method = 1.191 (BCF = 15.54 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1014 days (HL = 0.7919 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.465 (BCF = 291.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.466 (BAF = 292.1)
log Kow used: 4.34 (estimated)
Volatilization from Water:
Henry LC: 5.34E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 17.38 hours
Half-Life from Model Lake : 311.3 hours (12.97 days)
Removal In Wastewater Treatment:
Total removal: 48.44 percent
Total biodegradation: 0.45 percent
Total sludge adsorption: 46.58 percent
Total to Air: 1.41 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0373 0.657 1000
Water 14.8 900 1000
Soil 83.1 1.8e+003 1000
Sediment 2.05 8.1e+003 0
Persistence Time: 1.02e+003 hr