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CAS Num: 001117-52-8
SMILES : O=C(CCC=C(CCC=C(CCC=C(C)C)C)C)C
CHEM : 5,9,13-Pentadecatrien-2-one, 6,10,14-trimethyl-, (E,E)-
MOL FOR: C18 H30 O1
MOL WT : 262.44
------------------------------ 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) = 6.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 334.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 23.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000608 (Modified Grain method)
VP (Pa, 25 deg C) : 0.081 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.04178
log Kow used: 6.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.51148 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.89E-003 atm-m3/mole (3.94E+002 Pa-m3/mole)
Group Method: 1.23E-004 atm-m3/mole (1.24E+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: 5.025E-003 atm-m3/mole (5.092E+002 Pa-m3/mole)
VP: 0.000608 mm Hg (source: MPBPVP)
WS: 0.0418 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.66 (KowWin est)
Log Kaw used: -0.799 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.459
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6294
Biowin2 (Non-Linear Model) : 0.2367
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5967 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4469 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3662
Biowin6 (MITI Non-Linear Model): 0.1888
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0183
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): 0.0811 Pa (0.000608 mm Hg)
Log Koa (Koawin est ): 7.459
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.7E-005
Octanol/air (Koa) model: 7.06E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00133
Mackay model : 0.00295
Octanol/air (Koa) model: 0.000565
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 270.4455 E-12 cm3/molecule-sec
Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 28.476 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 129.000000 E-17 cm3/molecule-sec
Half-Life = 0.009 Days (at 7E11 mol/cm3)
Half-Life = 12.793 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00214 (Junge-Pankow, Mackay avg)
0.000565 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.31E+004 L/kg (MCI method)
Log Koc: 4.117 (MCI method)
Koc : 6.376E+004 L/kg (Kow method)
Log Koc: 4.805 (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 = 4.058 (BCF = 1.143e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.3225 days (HL = 21.01 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.555 (BCF = 3586)
Log BAF Arnot-Gobas method (upper trophic) = 5.247 (BAF = 1.766e+005)
log Kow used: 6.66 (estimated)
Volatilization from Water:
Henry LC: 0.000123 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 9.364 hours
Half-Life from Model Lake : 238 hours (9.916 days)
Removal In Wastewater Treatment:
Total removal: 93.62 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.82 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00988 0.174 1000
Water 12.4 900 1000
Soil 79.9 1.8e+003 1000
Sediment 7.68 8.1e+003 0
Persistence Time: 1.08e+003 hr