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CAS Number: 21777-32-2
SMILES : S1CCCSC1CCCCC
CHEM :
MOL FOR: C9 H18 S2
MOL WT : 190.36
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 4.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 259.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 52.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00898 (Modified Grain method)
VP (Pa, 25 deg C) : 1.2 (Modified Grain method)
Subcooled liquid VP: 0.016 mm Hg (25 deg C, Mod-Grain method)
: 2.13 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.252
log Kow used: 4.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 21.873 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.02E-005 atm-m3/mole (2.05E+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: 3.598E-004 atm-m3/mole (3.645E+001 Pa-m3/mole)
VP: 0.00898 mm Hg (source: MPBPVP)
WS: 6.25 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.56 (KowWin est)
Log Kaw used: -3.083 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.643
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7653
Biowin2 (Non-Linear Model) : 0.8956
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0768 (weeks )
Biowin4 (Primary Survey Model) : 3.8422 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4155
Biowin6 (MITI Non-Linear Model): 0.3425
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2222
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.4720
BioHC Half-Life (days) : 29.6489
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.13 Pa (0.016 mm Hg)
Log Koa (Koawin est ): 7.643
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.41E-006
Octanol/air (Koa) model: 1.08E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.08E-005
Mackay model : 0.000112
Octanol/air (Koa) model: 0.000862
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 173.4663 E-12 cm3/molecule-sec
Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.740 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
8.16E-005 (Junge-Pankow, Mackay avg)
0.000862 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2700 L/kg (MCI method)
Log Koc: 3.431 (MCI method)
Koc : 9062 L/kg (Kow method)
Log Koc: 3.957 (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 = 2.675 (BCF = 473.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0534 days (HL = 1.131 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.625 (BCF = 421.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.626 (BAF = 422.3)
log Kow used: 4.56 (estimated)
Volatilization from Water:
Henry LC: 2.02E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 41.4 hours (1.725 days)
Half-Life from Model Lake : 567.3 hours (23.64 days)
Removal In Wastewater Treatment:
Total removal: 59.41 percent
Total biodegradation: 0.54 percent
Total sludge adsorption: 58.44 percent
Total to Air: 0.42 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.16 1.48 1000
Water 23.2 360 1000
Soil 74.7 720 1000
Sediment 2 3.24e+003 0
Persistence Time: 461 hr