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CAS Number: 68127-33-3

SMILES : C1=CC(CCCCCC)C(C(=O)O)CC1CCCCCCCC(=O)O(K)

CHEM : 2-Cyclohexene-1-octanoic acid, 5(or *6)-carboxy-4-hexyl-,potassium sa

lt

MOL FOR: C21 H35 O4 K1

MOL WT : 390.61

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

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Water Solubility (mg/L): ------

Physical Property Inputs:

Vapor Pressure (mm Hg) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 3.82

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

Boiling Pt (deg C): 683.61 (Adapted Stein & Brown method)

Melting Pt (deg C): 298.37 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.09E-016 (Modified Grain method)

VP (Pa, 25 deg C) : 5.45E-014 (Modified Grain method)

Subcooled liquid VP: 4.58E-013 mm Hg (25 deg C, Mod-Grain method)

: 6.1E-011 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 4.733

log Kow used: 3.82 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.01536 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 : Incomplete

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 4.441E-017 atm-m3/mole (4.500E-012 Pa-m3/mole)

VP: 4.09E-016 mm Hg (source: MPBPVP)

WS: 4.73 mg/L (source: WSKOWWIN)

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

Can Not Estimate (can not calculate HenryLC)

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8335

Biowin2 (Non-Linear Model) : 0.7564

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.4477 (days-weeks )

Biowin4 (Primary Survey Model) : 4.3793 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6886

Biowin6 (MITI Non-Linear Model): 0.4247

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9755

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): 6.11E-011 Pa (4.58E-013 mm Hg)

Log Koa (): not available

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

Mackay model : 4.91E+004

Octanol/air (Koa) model: not available

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: not available

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 82.2071 E-12 cm3/molecule-sec

Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.561 Hrs

Ozone Reaction:

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

Half-Life = 0.057 Days (at 7E11 mol/cm3)

Half-Life = 1.375 Hrs

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

not available (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.786E+005 L/kg (MCI method)

Log Koc: 5.252 (MCI method)

Koc : 185.6 L/kg (Kow method)

Log Koc: 2.269 (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 = 1.750 (BCF = 56.23 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.9085 days (HL = 8.1 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.972 (BCF = 937.9)

Log BAF Arnot-Gobas method (upper trophic) = 4.358 (BAF = 2.279e+004)

log Kow used: 7.05 (estimated)

Volatilization from Water:

Henry LC: 4.44E-017 atm-m3/mole (calculated from VP/WS)

Half-Life from Model River: 2.605E+013 hours (1.086E+012 days)

Half-Life from Model Lake : 2.842E+014 hours (1.184E+013 days)

Removal In Wastewater Treatment:

Total removal: 22.57 percent

Total biodegradation: 0.26 percent

Total sludge adsorption: 22.31 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 0.00404 0.955 1000

Water 11.1 208 1000

Soil 60.2 416 1000

Sediment 28.7 1.87e+003 0

Persistence Time: 615 hr

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