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: 108645-54-1
SMILES : CC1=CCC(CC1)C(C)=CC(=O)C=C(C)C
CHEM :
MOL FOR: C15 H22 O1
MOL WT : 218.34
------------------------------ 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) = 5.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 300.32 (Adapted Stein & Brown method)
Melting Pt (deg C): 29.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00324 (Modified Grain method)
VP (Pa, 25 deg C) : 0.433 (Modified Grain method)
Subcooled liquid VP: 0.00352 mm Hg (25 deg C, Mod-Grain method)
: 0.47 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.078
log Kow used: 5.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.0696 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.08E-004 atm-m3/mole (2.11E+001 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: 8.635E-004 atm-m3/mole (8.749E+001 Pa-m3/mole)
VP: 0.00324 mm Hg (source: MPBPVP)
WS: 1.08 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.28 (KowWin est)
Log Kaw used: -2.070 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.350
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6504
Biowin2 (Non-Linear Model) : 0.3671
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6942 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5105 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2721
Biowin6 (MITI Non-Linear Model): 0.0997
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4153
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): 0.469 Pa (0.00352 mm Hg)
Log Koa (Koawin est ): 7.350
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.39E-006
Octanol/air (Koa) model: 5.5E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000231
Mackay model : 0.000511
Octanol/air (Koa) model: 0.000439
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 154.9197 E-12 cm3/molecule-sec
Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.829 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 57.787498 E-17 cm3/molecule-sec
Half-Life = 0.020 Days (at 7E11 mol/cm3)
Half-Life = 28.557 Min
Fraction sorbed to airborne particulates (phi):
0.000371 (Junge-Pankow, Mackay avg)
0.000439 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2362 L/kg (MCI method)
Log Koc: 3.373 (MCI method)
Koc : 1.1E+004 L/kg (Kow method)
Log Koc: 4.041 (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 = 3.154 (BCF = 1425 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9254 days (HL = 8.422 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.430 (BCF = 2692)
Log BAF Arnot-Gobas method (upper trophic) = 3.620 (BAF = 4170)
log Kow used: 5.28 (estimated)
Volatilization from Water:
Henry LC: 0.000208 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.667 hours
Half-Life from Model Lake : 185.7 hours (7.738 days)
Removal In Wastewater Treatment:
Total removal: 85.10 percent
Total biodegradation: 0.71 percent
Total sludge adsorption: 83.42 percent
Total to Air: 0.97 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0266 0.37 1000
Water 12.1 900 1000
Soil 86.3 1.8e+003 1000
Sediment 1.61 8.1e+003 0
Persistence Time: 954 hr