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 Num: 014765-30-1
SMILES : O=C(C(CCC1)C(CC)C)C1
CHEM : Cyclohexanone, 2-(1-methylpropyl)-
MOL FOR: C10 H18 O1
MOL WT : 154.25
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 2.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 218.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 1.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.212 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 28.2 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 222.7
log Kow used: 2.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 859.36 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.59E-004 atm-m3/mole (1.61E+001 Pa-m3/mole)
Group Method: 9.52E-005 atm-m3/mole (9.64E+000 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.932E-004 atm-m3/mole (1.958E+001 Pa-m3/mole)
VP: 0.212 mm Hg (source: MPBPVP)
WS: 223 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.94 (KowWin est)
Log Kaw used: -2.187 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.127
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6809
Biowin2 (Non-Linear Model) : 0.5903
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8358 (weeks )
Biowin4 (Primary Survey Model) : 3.6030 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4619
Biowin6 (MITI Non-Linear Model): 0.5228
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2954
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): 26.4 Pa (0.198 mm Hg)
Log Koa (Koawin est ): 5.127
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.14E-007
Octanol/air (Koa) model: 3.29E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.1E-006
Mackay model : 9.09E-006
Octanol/air (Koa) model: 2.63E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.2263 E-12 cm3/molecule-sec
Half-Life = 0.442 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.298 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.6E-006 (Junge-Pankow, Mackay avg)
2.63E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 161.9 L/kg (MCI method)
Log Koc: 2.209 (MCI method)
Koc : 558.3 L/kg (Kow method)
Log Koc: 2.747 (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 = 1.609 (BCF = 40.64 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4873 days (HL = 0.3256 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.736 (BCF = 54.43)
Log BAF Arnot-Gobas method (upper trophic) = 1.736 (BAF = 54.43)
log Kow used: 2.94 (estimated)
Volatilization from Water:
Henry LC: 9.52E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 8.906 hours
Half-Life from Model Lake : 201.3 hours (8.387 days)
Removal In Wastewater Treatment:
Total removal: 9.58 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.95 percent
Total to Air: 4.51 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.43 10.6 1000
Water 24.3 360 1000
Soil 74 720 1000
Sediment 0.199 3.24e+003 0
Persistence Time: 400 hr