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CAS Num: 000111-13-7
SMILES : O=C(CCCCCC)C
CHEM : 2-Octanone
MOL FOR: C8 H16 O1
MOL WT : 128.22
------------------------------ 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) = 2.22
Log Kow (Exper. database match) = 2.37
Exper. Ref: TANII,H & HASHIMOTO,K (1986)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 163.60 (Adapted Stein & Brown method)
Melting Pt (deg C): -30.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.87 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 249 (Mean VP of Antoine & Grain methods)
MP (exp database): -16 deg C
BP (exp database): 172.5 deg C
VP (exp database): 1.35E+00 mm Hg (1.80E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 884.2
log Kow used: 2.37 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 899 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & HE,Y (2003)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1219.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.04E-004 atm-m3/mole (2.07E+001 Pa-m3/mole)
Group Method: 2.23E-004 atm-m3/mole (2.26E+001 Pa-m3/mole)
Exper Database: 1.88E-04 atm-m3/mole (1.90E+001 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: 3.568E-004 atm-m3/mole (3.615E+001 Pa-m3/mole)
VP: 1.87 mm Hg (source: MPBPVP)
WS: 884 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.37 (exp database)
Log Kaw used: -2.114 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.484
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8018
Biowin2 (Non-Linear Model) : 0.9295
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1917 (weeks )
Biowin4 (Primary Survey Model) : 3.9096 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6963
Biowin6 (MITI Non-Linear Model): 0.8634
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0973
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 180 Pa (1.35 mm Hg)
Log Koa (Koawin est ): 4.484
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.67E-008
Octanol/air (Koa) model: 7.48E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.02E-007
Mackay model : 1.33E-006
Octanol/air (Koa) model: 5.99E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.5862 E-12 cm3/molecule-sec
Half-Life = 1.116 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.389 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.68E-007 (Junge-Pankow, Mackay avg)
5.99E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 49.75 L/kg (MCI method)
Log Koc: 1.697 (MCI method)
Koc : 270.2 L/kg (Kow method)
Log Koc: 2.432 (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 = 1.231 (BCF = 17.01 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6723 days (HL = 0.2127 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.276 (BCF = 18.88)
Log BAF Arnot-Gobas method (upper trophic) = 1.276 (BAF = 18.88)
log Kow used: 2.37 (expkow database)
Volatilization from Water:
Henry LC: 0.000188 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 4.682 hours
Half-Life from Model Lake : 146 hours (6.084 days)
Removal In Wastewater Treatment:
Total removal: 10.90 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.52 percent
Total to Air: 8.29 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.44 23.3 1000
Water 30.2 360 1000
Soil 65.2 720 1000
Sediment 0.117 3.24e+003 0
Persistence Time: 305 hr