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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

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