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CAS Number: 20701-68-2

SMILES : C(CCCC=CCCCCCCCC(=O)O)CCCC(=O)O

CHEM :

MOL FOR: C18 H32 O4

MOL WT : 312.45

------------------------------ 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) = 5.91

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

Boiling Pt (deg C): 456.45 (Adapted Stein & Brown method)

Melting Pt (deg C): 189.41 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.44E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 8.59E-007 (Modified Grain method)

Subcooled liquid VP: 3.4E-007 mm Hg (25 deg C, Mod-Grain method)

: 4.53E-005 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.233

log Kow used: 5.91 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.071912 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 : 2.51E-010 atm-m3/mole (2.54E-005 Pa-m3/mole)

Group Method: 1.34E-011 atm-m3/mole (1.36E-006 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: 1.136E-008 atm-m3/mole (1.151E-003 Pa-m3/mole)

VP: 6.44E-009 mm Hg (source: MPBPVP)

WS: 0.233 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.91 (KowWin est)

Log Kaw used: -7.989 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.899

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7442

Biowin2 (Non-Linear Model) : 0.4646

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2379 (weeks )

Biowin4 (Primary Survey Model) : 4.1681 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8491

Biowin6 (MITI Non-Linear Model): 0.8635

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.4264

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): 4.53E-005 Pa (3.4E-007 mm Hg)

Log Koa (Koawin est ): 13.899

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

Mackay model : 0.0662

Octanol/air (Koa) model: 19.5

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.705

Mackay model : 0.841

Octanol/air (Koa) model: 0.999

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 75.5914 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 83.1914 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.698 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.543 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.773 (Junge-Pankow, Mackay avg)

0.999 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3.267E+004 L/kg (MCI method)

Log Koc: 4.514 (MCI method)

Koc : 2659 L/kg (Kow method)

Log Koc: 3.425 (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) = 0.7738 days (HL = 5.94 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.292 (BCF = 1959)

Log BAF Arnot-Gobas method (upper trophic) = 3.641 (BAF = 4370)

log Kow used: 5.91 (estimated)

Volatilization from Water:

Henry LC: 1.34E-011 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 7.723E+007 hours (3.218E+006 days)

Half-Life from Model Lake : 8.425E+008 hours (3.511E+007 days)

Removal In Wastewater Treatment:

Total removal: 91.73 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 90.96 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 0.000888 1.3 1000

Water 13.4 360 1000

Soil 74.7 720 1000

Sediment 11.9 3.24e+003 0

Persistence Time: 875 hr

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