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: 84642-57-9
SMILES : CC1CC(CC(C1)(C)C)CC(=O)C2CCCC2(=O)
CHEM : 2-[2-(3,3,5-trimethylcyclohexyl)acetyl]cyclopentan-1-one
MOL FOR: C16 H26 O2
MOL WT : 250.38
------------------------------ 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) = 4.90
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 339.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 106.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.57E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0101 (Modified Grain method)
Subcooled liquid VP: 0.00047 mm Hg (25 deg C, Mod-Grain method)
: 0.0627 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.545
log Kow used: 4.90 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 129.54 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.46E-007 atm-m3/mole (1.48E-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: 1.614E-005 atm-m3/mole (1.636E+000 Pa-m3/mole)
VP: 7.57E-005 mm Hg (source: MPBPVP)
WS: 1.54 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.90 (KowWin est)
Log Kaw used: -5.224 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.124
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4581
Biowin2 (Non-Linear Model) : 0.0401
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3888 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2886 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4767
Biowin6 (MITI Non-Linear Model): 0.2463
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0964
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): 0.0627 Pa (0.00047 mm Hg)
Log Koa (Koawin est ): 10.124
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.79E-005
Octanol/air (Koa) model: 0.00327
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00173
Mackay model : 0.00382
Octanol/air (Koa) model: 0.207
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.1296 E-12 cm3/molecule-sec
Half-Life = 0.394 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.731 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00277 (Junge-Pankow, Mackay avg)
0.207 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 508.1 L/kg (MCI method)
Log Koc: 2.706 (MCI method)
Koc : 1.063E+004 L/kg (Kow method)
Log Koc: 4.027 (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 = 2.899 (BCF = 792 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0425 days (HL = 1.103 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.638 (BCF = 434)
Log BAF Arnot-Gobas method (upper trophic) = 2.640 (BAF = 436.2)
log Kow used: 4.90 (estimated)
Volatilization from Water:
Henry LC: 1.46E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6347 hours (264.5 days)
Half-Life from Model Lake : 6.937E+004 hours (2891 days)
Removal In Wastewater Treatment:
Total removal: 74.28 percent
Total biodegradation: 0.65 percent
Total sludge adsorption: 73.63 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.285 9.46 1000
Water 17.5 900 1000
Soil 81.8 1.8e+003 1000
Sediment 0.489 8.1e+003 0
Persistence Time: 1.16e+003 hr