SMILES : s(cc1)c(c1)C(=O)CCC
CHEM : 1-BUTANONE, 1-(2-THIENYL)-
CAS NUM: 005333-83-5
MOL FOR: C8 H10 O1 S1
MOL WT : 154.23
------------------------------ EPI SUMMARY (v3.20) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 237.78 (Adapted Stein & Brown method)
Melting Pt (deg C): 44.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0332 (Modified Grain method)
Subcooled liquid VP: 0.0497 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 558.3
log Kow used: 2.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1661.9 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Thiophenes
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 9.39E-006 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.207E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.48 (KowWin est)
Log Kaw used: -3.416 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.896
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6810
Biowin2 (Non-Linear Model) : 0.5904
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8359 (weeks )
Biowin4 (Primary Survey Model) : 3.6030 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4949
Biowin6 (MITI Non-Linear Model): 0.5363
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1303
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): 6.63 Pa (0.0497 mm Hg)
Log Koa (Koawin est ): 5.896
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.53E-007
Octanol/air (Koa) model: 1.93E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.64E-005
Mackay model : 3.62E-005
Octanol/air (Koa) model: 1.55E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.3590 E-12 cm3/molecule-sec
Half-Life = 0.801 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.608 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 2.63E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 89.26
Log Koc: 1.951
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.367 (BCF = 2.326)
log Kow used: 2.48 (estimated)
Volatilization from Water:
Henry LC: 9.39E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 119.8 hours (4.991 days)
Half-Life from Model Lake : 962.7 hours (40.11 days)
Removal In Wastewater Treatment:
Total removal: 3.55 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.93 percent
Total to Air: 0.52 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.7 19.2 1000
Water 27 360 1000
Soil 71.1 720 1000
Sediment 0.182 3.24e+003 0
Persistence Time: 443 hr