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CAS Number: 14252-44-9
SMILES : S(C)C(SC)c1ccccc1
CHEM :
MOL FOR: C9 H12 S2
MOL WT : 184.32
------------------------------ 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) = 3.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 267.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 20.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0109 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.45 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 61.37
log Kow used: 3.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 84.318 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.77E-007 atm-m3/mole (6.86E-002 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: 4.308E-005 atm-m3/mole (4.365E+000 Pa-m3/mole)
VP: 0.0109 mm Hg (source: MPBPVP)
WS: 61.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.43 (KowWin est)
Log Kaw used: -4.558 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.988
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7879
Biowin2 (Non-Linear Model) : 0.8994
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8139 (weeks )
Biowin4 (Primary Survey Model) : 3.5867 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1960
Biowin6 (MITI Non-Linear Model): 0.1309
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4511
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.1598
BioHC Half-Life (days) : 14.4492
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.48 Pa (0.0111 mm Hg)
Log Koa (Koawin est ): 7.988
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.03E-006
Octanol/air (Koa) model: 2.39E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.32E-005
Mackay model : 0.000162
Octanol/air (Koa) model: 0.00191
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 128.1772 E-12 cm3/molecule-sec
Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.001 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000118 (Junge-Pankow, Mackay avg)
0.00191 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2539 L/kg (MCI method)
Log Koc: 3.405 (MCI method)
Koc : 947.3 L/kg (Kow method)
Log Koc: 2.976 (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 = 1.932 (BCF = 85.53 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6264 days (HL = 0.2364 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.867 (BCF = 73.69)
Log BAF Arnot-Gobas method (upper trophic) = 1.867 (BAF = 73.69)
log Kow used: 3.43 (estimated)
Volatilization from Water:
Henry LC: 6.77E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1176 hours (48.98 days)
Half-Life from Model Lake : 1.294E+004 hours (539.1 days)
Removal In Wastewater Treatment:
Total removal: 11.57 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 11.36 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.197 2 1000
Water 24.1 360 1000
Soil 73.7 720 1000
Sediment 1.96 3.24e+003 0
Persistence Time: 472 hr