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CAS Number: 101517-93-5
SMILES : CC1SC(CCCCC)SS1
CHEM : 3-methyl-5-pentyl-1,2,4-trithiolane
MOL FOR: C8 H16 S3
MOL WT : 208.40
------------------------------ 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) = 4.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 282.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 74.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00167 (Modified Grain method)
VP (Pa, 25 deg C) : 0.222 (Modified Grain method)
Subcooled liquid VP: 0.00494 mm Hg (25 deg C, Mod-Grain method)
: 0.659 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 11.18
log Kow used: 4.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.1479 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.35E-005 atm-m3/mole (2.38E+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: 4.096E-005 atm-m3/mole (4.150E+000 Pa-m3/mole)
VP: 0.00167 mm Hg (source: MPBPVP)
WS: 11.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.16 (KowWin est)
Log Kaw used: -3.017 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.177
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7568
Biowin2 (Non-Linear Model) : 0.8691
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0370 (weeks )
Biowin4 (Primary Survey Model) : 3.8161 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3155
Biowin6 (MITI Non-Linear Model): 0.1200
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5421
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.3960
BioHC Half-Life (days) : 24.8906
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.659 Pa (0.00494 mm Hg)
Log Koa (Koawin est ): 7.177
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.55E-006
Octanol/air (Koa) model: 3.69E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000164
Mackay model : 0.000364
Octanol/air (Koa) model: 0.000295
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 400.8744 E-12 cm3/molecule-sec
Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.211 Min
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000264 (Junge-Pankow, Mackay avg)
0.000295 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2377 L/kg (MCI method)
Log Koc: 3.376 (MCI method)
Koc : 4074 L/kg (Kow method)
Log Koc: 3.610 (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 = 2.409 (BCF = 256.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1479 days (HL = 0.7114 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.399 (BCF = 250.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.399 (BAF = 250.8)
log Kow used: 4.16 (estimated)
Volatilization from Water:
Henry LC: 2.35E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 37.44 hours (1.56 days)
Half-Life from Model Lake : 529.5 hours (22.06 days)
Removal In Wastewater Treatment:
Total removal: 38.47 percent
Total biodegradation: 0.38 percent
Total sludge adsorption: 37.31 percent
Total to Air: 0.78 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0713 0.64 1000
Water 23.1 360 1000
Soil 75 720 1000
Sediment 1.77 3.24e+003 0
Persistence Time: 458 hr