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CAS Number: 25167-62-8

SMILES : CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)O

CHEM :

MOL FOR: C22 H32 O2

MOL WT : 328.50

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 8.62

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

Boiling Pt (deg C): 449.90 (Adapted Stein & Brown method)

Melting Pt (deg C): 164.24 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.83E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 2.43E-006 (Modified Grain method)

Subcooled liquid VP: 4.94E-007 mm Hg (25 deg C, Mod-Grain method)

: 6.59E-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): 0.0009028

log Kow used: 8.62 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0017288 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 1.40E-005 atm-m3/mole (1.42E+000 Pa-m3/mole)

Group Method: 3.46E-008 atm-m3/mole (3.50E-003 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: 8.762E-006 atm-m3/mole (8.878E-001 Pa-m3/mole)

VP: 1.83E-008 mm Hg (source: MPBPVP)

WS: 0.000903 mg/L (source: WSKOWWIN)

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

Log Kow used: 8.62 (KowWin est)

Log Kaw used: -3.242 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.862

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7723

Biowin2 (Non-Linear Model) : 0.6965

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1362 (weeks )

Biowin4 (Primary Survey Model) : 4.0284 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3860

Biowin6 (MITI Non-Linear Model): 0.1165

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0488

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): 6.59E-005 Pa (4.94E-007 mm Hg)

Log Koa (Koawin est ): 11.862

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

Mackay model : 0.0455

Octanol/air (Koa) model: 0.179

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.622

Mackay model : 0.785

Octanol/air (Koa) model: 0.935

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 277.0032 E-12 cm3/molecule-sec

Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 27.802 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 6.885000 E-17 cm3/molecule-sec

Half-Life = 0.166 Days (at 7E11 mol/cm3)

Half-Life = 3.995 Hrs

Fraction sorbed to airborne particulates (phi):

0.703 (Junge-Pankow, Mackay avg)

0.935 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.29E+005 L/kg (MCI method)

Log Koc: 5.111 (MCI method)

Koc : 8.389E+004 L/kg (Kow method)

Log Koc: 4.924 (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) = 2.3087 days (HL = 203.5 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.762 (BCF = 577.5)

Log BAF Arnot-Gobas method (upper trophic) = 6.244 (BAF = 1.755e+006)

log Kow used: 8.62 (estimated)

Volatilization from Water:

Henry LC: 3.46E-008 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.067E+004 hours (1278 days)

Half-Life from Model Lake : 3.347E+005 hours (1.395E+004 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 0.0693 0.752 1000

Water 22.9 360 1000

Soil 73.1 720 1000

Sediment 3.97 3.24e+003 0

Persistence Time: 493 hr

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