This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 35250-77-2
SMILES : c1cc(sc1)Cc2ccc(s2)C=O
CHEM :
MOL FOR: C10 H8 O1 S2
MOL WT : 208.29
------------------------------ 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) = 3.61
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 334.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 110.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.48E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00598 (Modified Grain method)
Subcooled liquid VP: 0.00031 mm Hg (25 deg C, Mod-Grain method)
: 0.0413 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 33.04
log Kow used: 3.61 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 68.761 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Thiophenes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.53E-007 atm-m3/mole (3.58E-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: 3.716E-007 atm-m3/mole (3.765E-002 Pa-m3/mole)
VP: 4.48E-005 mm Hg (source: MPBPVP)
WS: 33 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.61 (KowWin est)
Log Kaw used: -4.841 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.451
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9877
Biowin2 (Non-Linear Model) : 0.9996
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6863 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6753 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4893
Biowin6 (MITI Non-Linear Model): 0.4334
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3597
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0413 Pa (0.00031 mm Hg)
Log Koa (Koawin est ): 8.451
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.26E-005
Octanol/air (Koa) model: 6.93E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00261
Mackay model : 0.00577
Octanol/air (Koa) model: 0.00552
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 49.2908 E-12 cm3/molecule-sec
Half-Life = 0.217 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.604 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00419 (Junge-Pankow, Mackay avg)
0.00552 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 209.8 L/kg (MCI method)
Log Koc: 2.322 (MCI method)
Koc : 492.7 L/kg (Kow method)
Log Koc: 2.693 (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 = 2.046 (BCF = 111.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2572 days (HL = 0.553 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.178 (BCF = 150.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.178 (BAF = 150.5)
log Kow used: 3.61 (estimated)
Volatilization from Water:
Henry LC: 3.53E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2395 hours (99.8 days)
Half-Life from Model Lake : 2.625E+004 hours (1094 days)
Removal In Wastewater Treatment:
Total removal: 15.80 percent
Total biodegradation: 0.21 percent
Total sludge adsorption: 15.58 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.224 5.21 1000
Water 20.9 900 1000
Soil 78.6 1.8e+003 1000
Sediment 0.256 8.1e+003 0
Persistence Time: 1.01e+003 hr