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CAS Number:
SMILES : CC(CCCC)CCCCCCCC(C)CCCC(=O)(C)
CHEM : 6,14-dimethyl-2-octadecanone
MOL FOR: C20 H40 O1
MOL WT : 296.54
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 7.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 343.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 74.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000135 (Modified Grain method)
VP (Pa, 25 deg C) : 0.018 (Modified Grain method)
Subcooled liquid VP: 0.000395 mm Hg (25 deg C, Mod-Grain method)
: 0.0527 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.002022
log Kow used: 7.97 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0028484 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.12E-003 atm-m3/mole (6.20E+002 Pa-m3/mole)
Group Method: 2.03E-002 atm-m3/mole (2.06E+003 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: 2.605E-002 atm-m3/mole (2.640E+003 Pa-m3/mole)
VP: 0.000135 mm Hg (source: MPBPVP)
WS: 0.00202 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.97 (KowWin est)
Log Kaw used: -0.602 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.572
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7216
Biowin2 (Non-Linear Model) : 0.5470
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8197 (weeks )
Biowin4 (Primary Survey Model) : 3.6668 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4904
Biowin6 (MITI Non-Linear Model): 0.5646
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1857
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): 0.0527 Pa (0.000395 mm Hg)
Log Koa (Koawin est ): 8.572
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.7E-005
Octanol/air (Koa) model: 9.16E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00205
Mackay model : 0.00454
Octanol/air (Koa) model: 0.00728
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.0952 E-12 cm3/molecule-sec
Half-Life = 0.395 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.737 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00329 (Junge-Pankow, Mackay avg)
0.00728 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.175E+004 L/kg (MCI method)
Log Koc: 4.714 (MCI method)
Koc : 3.382E+005 L/kg (Kow method)
Log Koc: 5.529 (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 v3.01):
Log BCF from regression-based method = 3.054 (BCF = 1132 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9175 days (HL = 8.269 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.211 (BCF = 162.6)
Log BAF Arnot-Gobas method (upper trophic) = 4.104 (BAF = 1.269e+004)
log Kow used: 7.97 (estimated)
Volatilization from Water:
Henry LC: 0.0203 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.807 hours
Half-Life from Model Lake : 164.1 hours (6.838 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.10 percent
Total to Air: 0.16 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.05 9.48 1000
Water 21.6 360 1000
Soil 71.6 720 1000
Sediment 5.77 3.24e+003 0
Persistence Time: 453 hr