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CAS Number: 53119-25-8
SMILES : CCCCC(=O)c1cccs1
CHEM : 1-thiophen-2-ylpentan-1-one
MOL FOR: C9 H12 O1 S1
MOL WT : 168.26
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 2.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 255.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 55.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0106 (Modified Grain method)
VP (Pa, 25 deg C) : 1.41 (Modified Grain method)
Subcooled liquid VP: 0.0201 mm Hg (25 deg C, Mod-Grain method)
: 2.68 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 183.3
log Kow used: 2.97 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 526.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiophenes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.25E-005 atm-m3/mole (1.26E+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: 1.280E-005 atm-m3/mole (1.297E+000 Pa-m3/mole)
VP: 0.0106 mm Hg (source: MPBPVP)
WS: 183 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.97 (KowWin est)
Log Kaw used: -3.292 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.262
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7827
Biowin2 (Non-Linear Model) : 0.8819
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1032 (weeks )
Biowin4 (Primary Survey Model) : 3.8518 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5026
Biowin6 (MITI Non-Linear Model): 0.5424
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1614
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.68 Pa (0.0201 mm Hg)
Log Koa (Koawin est ): 6.262
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.12E-006
Octanol/air (Koa) model: 4.49E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.04E-005
Mackay model : 8.95E-005
Octanol/air (Koa) model: 3.59E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.3456 E-12 cm3/molecule-sec
Half-Life = 0.697 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.364 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.5E-005 (Junge-Pankow, Mackay avg)
3.59E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 180.2 L/kg (MCI method)
Log Koc: 2.256 (MCI method)
Koc : 580.1 L/kg (Kow method)
Log Koc: 2.763 (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 v3.00):
Log BCF from regression-based method = 1.040 (BCF = 10.95 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4428 days (HL = 0.3607 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.769 (BCF = 58.72)
Log BAF Arnot-Gobas method (upper trophic) = 1.769 (BAF = 58.72)
log Kow used: 2.97 (estimated)
Volatilization from Water:
Henry LC: 1.25E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 62.08 hours (2.587 days)
Half-Life from Model Lake : 786 hours (32.75 days)
Removal In Wastewater Treatment:
Total removal: 6.09 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.30 percent
Total to Air: 0.67 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.52 16.7 1000
Water 26 360 1000
Soil 72.2 720 1000
Sediment 0.23 3.24e+003 0
Persistence Time: 446 hr