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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