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: 033046-81-0
SMILES : O=C(C)C=CCCC(C)C
CHEM : 3-OCTEN-2-ONE, 7-METHYL-
MOL FOR: C9 H16 O1
MOL WT : 140.23
------------------------------ 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) = 2.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 178.53 (Adapted Stein & Brown method)
Melting Pt (deg C): -30.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.41 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 189 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 403.8
log Kow used: 2.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 162.49 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.27E-004 atm-m3/mole (1.29E+001 Pa-m3/mole)
Group Method: 7.73E-005 atm-m3/mole (7.84E+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: 6.443E-004 atm-m3/mole (6.528E+001 Pa-m3/mole)
VP: 1.41 mm Hg (source: MPBPVP)
WS: 404 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.71 (KowWin est)
Log Kaw used: -2.285 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.995
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6876
Biowin2 (Non-Linear Model) : 0.6375
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8668 (weeks )
Biowin4 (Primary Survey Model) : 3.6232 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4745
Biowin6 (MITI Non-Linear Model): 0.5462
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0554
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): 172 Pa (1.29 mm Hg)
Log Koa (Koawin est ): 4.995
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.74E-008
Octanol/air (Koa) model: 2.43E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.3E-007
Mackay model : 1.4E-006
Octanol/air (Koa) model: 1.94E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 56.1446 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 62.9846 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.286 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.038 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.535625 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 3.071250 E-17 cm3/molecule-sec [Trans-]
Half-Life = 17.911 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 8.955 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
1.01E-006 (Junge-Pankow, Mackay avg)
1.94E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 76.25 L/kg (MCI method)
Log Koc: 1.882 (MCI method)
Koc : 416.6 L/kg (Kow method)
Log Koc: 2.620 (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 = 1.456 (BCF = 28.59 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4531 days (HL = 0.3523 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.593 (BCF = 39.19)
Log BAF Arnot-Gobas method (upper trophic) = 1.593 (BAF = 39.19)
log Kow used: 2.71 (estimated)
Volatilization from Water:
Henry LC: 7.73E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 10.18 hours
Half-Life from Model Lake : 210.3 hours (8.763 days)
Removal In Wastewater Treatment:
Total removal: 7.56 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.65 percent
Total to Air: 3.80 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.59 3.64 1000
Water 27.8 360 1000
Soil 71.5 720 1000
Sediment 0.137 3.24e+003 0
Persistence Time: 373 hr