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CAS Number: 7373-13-9
SMILES : CCCCCCCCCCCCCCCCC(=O)C
CHEM : octadecan-2-one
MOL FOR: C18 H36 O1
MOL WT : 268.49
------------------------------ 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) = 7.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 333.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 75.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000217 (Modified Grain method)
VP (Pa, 25 deg C) : 0.029 (Modified Grain method)
Subcooled liquid VP: 0.00065 mm Hg (25 deg C, Mod-Grain method)
: 0.0866 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.01514
log Kow used: 7.13 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.010889 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.47E-003 atm-m3/mole (3.52E+002 Pa-m3/mole)
Group Method: 7.05E-003 atm-m3/mole (7.15E+002 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: 5.063E-003 atm-m3/mole (5.131E+002 Pa-m3/mole)
VP: 0.000217 mm Hg (source: MPBPVP)
WS: 0.0151 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.13 (KowWin est)
Log Kaw used: -0.848 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.978
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7350
Biowin2 (Non-Linear Model) : 0.6426
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8817 (weeks )
Biowin4 (Primary Survey Model) : 3.7072 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7732
Biowin6 (MITI Non-Linear Model): 0.8899
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3572
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): 0.0867 Pa (0.00065 mm Hg)
Log Koa (Koawin est ): 7.978
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.46E-005
Octanol/air (Koa) model: 2.33E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00125
Mackay model : 0.00276
Octanol/air (Koa) model: 0.00186
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.7167 E-12 cm3/molecule-sec
Half-Life = 0.451 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.412 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00201 (Junge-Pankow, Mackay avg)
0.00186 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.01E+004 L/kg (MCI method)
Log Koc: 4.303 (MCI method)
Koc : 1.16E+005 L/kg (Kow method)
Log Koc: 5.065 (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 = 3.463 (BCF = 2904 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6733 days (HL = 4.713 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.692 (BCF = 492)
Log BAF Arnot-Gobas method (upper trophic) = 3.748 (BAF = 5597)
log Kow used: 7.13 (estimated)
Volatilization from Water:
Henry LC: 0.00705 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.808 hours
Half-Life from Model Lake : 157.1 hours (6.547 days)
Removal In Wastewater Treatment:
Total removal: 93.95 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.79 percent
Total to Air: 0.39 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.43 10.8 1000
Water 17.4 360 1000
Soil 75.1 720 1000
Sediment 6.12 3.24e+003 0
Persistence Time: 434 hr