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CAS Number: 5598-38-9

SMILES : CCCCCC=CCC=CCCCCCCCCCC(=O)O

CHEM :

MOL FOR: C20 H36 O2

MOL WT : 308.51

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 8.50

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 412.40 (Adapted Stein & Brown method)

Melting Pt (deg C): 148.91 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.28E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 3.04E-005 (Modified Grain method)

Subcooled liquid VP: 4.15E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000553 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 0.001507

log Kow used: 8.50 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0041814 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics-acid

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 6.95E-005 atm-m3/mole (7.04E+000 Pa-m3/mole)

Group Method: 1.02E-005 atm-m3/mole (1.03E+000 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: 6.142E-005 atm-m3/mole (6.223E+000 Pa-m3/mole)

VP: 2.28E-007 mm Hg (source: MPBPVP)

WS: 0.00151 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 8.50 (KowWin est)

Log Kaw used: -2.546 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.046

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7818

Biowin2 (Non-Linear Model) : 0.7530

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1804 (weeks )

Biowin4 (Primary Survey Model) : 4.0573 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6925

Biowin6 (MITI Non-Linear Model): 0.7110

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6953

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): 0.000553 Pa (4.15E-006 mm Hg)

Log Koa (Koawin est ): 11.046

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.00542

Octanol/air (Koa) model: 0.0273

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.164

Mackay model : 0.303

Octanol/air (Koa) model: 0.686

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 131.4468 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 146.6468 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.976 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.875 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.233 (Junge-Pankow, Mackay avg)

0.686 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3.885E+004 L/kg (MCI method)

Log Koc: 4.589 (MCI method)

Koc : 7.2E+004 L/kg (Kow method)

Log Koc: 4.857 (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 = 1.000 (BCF = 10 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.6767 days (HL = 47.5 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.406 (BCF = 254.7)

Log BAF Arnot-Gobas method (upper trophic) = 5.455 (BAF = 2.852e+005)

log Kow used: 8.50 (estimated)

Volatilization from Water:

Henry LC: 1.02E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 102.6 hours (4.276 days)

Half-Life from Model Lake : 1267 hours (52.78 days)

Removal In Wastewater Treatment:

Total removal: 94.03 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.25 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0694 0.686 1000

Water 24.1 360 1000

Soil 74.1 720 1000

Sediment 1.65 3.24e+003 0

Persistence Time: 469 hr

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