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: 61295-51-0
SMILES : Cc1c(cco1)SC(C(C)C)C(=O)CC(C)C
CHEM : 2,6-dimethyl-3-(2-methylfuran-3-yl)sulfanylheptan-4-one
MOL FOR: C14 H22 O2 S1
MOL WT : 254.39
------------------------------ 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) = 4.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 314.70 (Adapted Stein & Brown method)
Melting Pt (deg C): 76.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000292 (Modified Grain method)
VP (Pa, 25 deg C) : 0.039 (Modified Grain method)
Subcooled liquid VP: 0.000891 mm Hg (25 deg C, Mod-Grain method)
: 0.119 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.15
log Kow used: 4.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14.916 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.37E-007 atm-m3/mole (6.45E-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: 1.589E-005 atm-m3/mole (1.610E+000 Pa-m3/mole)
VP: 0.000292 mm Hg (source: MPBPVP)
WS: 6.15 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.17 (KowWin est)
Log Kaw used: -4.584 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.754
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6879
Biowin2 (Non-Linear Model) : 0.3824
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5397 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3900 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0300
Biowin6 (MITI Non-Linear Model): 0.0381
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9083
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): 0.119 Pa (0.000891 mm Hg)
Log Koa (Koawin est ): 8.754
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.53E-005
Octanol/air (Koa) model: 0.000139
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000911
Mackay model : 0.00202
Octanol/air (Koa) model: 0.011
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 230.7580 E-12 cm3/molecule-sec
Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.556 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00146 (Junge-Pankow, Mackay avg)
0.011 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3946 L/kg (MCI method)
Log Koc: 3.596 (MCI method)
Koc : 2675 L/kg (Kow method)
Log Koc: 3.427 (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 = 2.418 (BCF = 261.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3906 days (HL = 0.4069 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.192 (BCF = 155.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.192 (BAF = 155.6)
log Kow used: 4.17 (estimated)
Volatilization from Water:
Henry LC: 6.37E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1468 hours (61.15 days)
Half-Life from Model Lake : 1.614E+004 hours (672.7 days)
Removal In Wastewater Treatment:
Total removal: 38.39 percent
Total biodegradation: 0.39 percent
Total sludge adsorption: 37.99 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 0.048 1.11 1000
Water 17.1 900 1000
Soil 79 1.8e+003 1000
Sediment 3.87 8.1e+003 0
Persistence Time: 1.09e+003 hr