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CAS Number: 1128-05-8
SMILES : c1ccc2c(C(=O)C)csc2c1
CHEM : 3-Acetyl benzothiophene
MOL FOR: C10 H8 O1 S1
MOL WT : 176.23
------------------------------ 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) = 2.67
Log Kow (Exper. database match) = 2.78
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 304.60 (Adapted Stein & Brown method)
Melting Pt (deg C): 86.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000393 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0524 (Modified Grain method)
Subcooled liquid VP: 0.00153 mm Hg (25 deg C, Mod-Grain method)
: 0.204 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 242.7
log Kow used: 2.78 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 398.97 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.20E-007 atm-m3/mole (5.27E-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: 3.755E-007 atm-m3/mole (3.805E-002 Pa-m3/mole)
VP: 0.000393 mm Hg (source: MPBPVP)
WS: 243 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.78 (exp database)
Log Kaw used: -4.672 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.452
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6705
Biowin2 (Non-Linear Model) : 0.5133
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7872 (weeks )
Biowin4 (Primary Survey Model) : 3.5713 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3471
Biowin6 (MITI Non-Linear Model): 0.2482
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1125
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): 0.204 Pa (0.00153 mm Hg)
Log Koa (Koawin est ): 7.452
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.47E-005
Octanol/air (Koa) model: 6.95E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000531
Mackay model : 0.00118
Octanol/air (Koa) model: 0.000556
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.4497 E-12 cm3/molecule-sec
Half-Life = 0.390 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.676 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000853 (Junge-Pankow, Mackay avg)
0.000556 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 307.5 L/kg (MCI method)
Log Koc: 2.488 (MCI method)
Koc : 455.4 L/kg (Kow method)
Log Koc: 2.658 (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 = 0.916 (BCF = 8.244 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6726 days (HL = 0.2125 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.558 (BCF = 36.15)
Log BAF Arnot-Gobas method (upper trophic) = 1.558 (BAF = 36.15)
log Kow used: 2.78 (expkow database)
Volatilization from Water:
Henry LC: 5.2E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1496 hours (62.34 days)
Half-Life from Model Lake : 1.643E+004 hours (684.7 days)
Removal In Wastewater Treatment:
Total removal: 4.23 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.09 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 0.79 9.35 1000
Water 25 360 1000
Soil 73.8 720 1000
Sediment 0.333 3.24e+003 0
Persistence Time: 474 hr