SMILES : S(SC1CC)C(S1)CC
CHEM : 1,2,4-TRITHIOLANE, 3,5-DIETHYL-
CAS NUM: 054644-28-9
MOL FOR: C6 H12 S3
MOL WT : 180.34
------------------------------ 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) = 3.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 249.13 (Adapted Stein & Brown method)
Melting Pt (deg C): 54.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0148 (Modified Grain method)
Subcooled liquid VP: 0.0278 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): 106.9
log Kow used: 3.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 32.305 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.34E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 3.285E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.17 (KowWin est)
Log Kaw used: -3.261 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.431
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) : 0.3002
Biowin6 (MITI Non-Linear Model): 0.1149
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8078
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.2632
BioHC Half-Life (days) : 18.3330
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.71 Pa (0.0278 mm Hg)
Log Koa (Koawin est ): 6.431
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.09E-007
Octanol/air (Koa) model: 6.62E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.92E-005
Mackay model : 6.47E-005
Octanol/air (Koa) model: 5.3E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 415.1580 E-12 cm3/molecule-sec
Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.550 Min
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 4.7E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 878.6
Log Koc: 2.944
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 = 1.744 (BCF = 55.44)
log Kow used: 3.17 (estimated)
Volatilization from Water:
Henry LC: 1.34E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 91.94 hours (3.831 days)
Half-Life from Model Lake : 767.6 hours (31.99 days)
Removal In Wastewater Treatment:
Total removal: 8.09 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.26 percent
Total to Air: 0.70 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0685 0.618 1000
Water 24.5 360 1000
Soil 74.8 720 1000
Sediment 0.566 3.24e+003 0
Persistence Time: 452 hr