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CAS Number: 542-40-5

SMILES : OC(=O)C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(=O)O

CHEM :

MOL FOR: C24 H28 O4

MOL WT : 380.49

------------------------------ 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) = 7.36

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

Boiling Pt (deg C): 542.00 (Adapted Stein & Brown method)

Melting Pt (deg C): 223.59 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.75E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 2.33E-009 (Modified Grain method)

Subcooled liquid VP: 2.34E-009 mm Hg (25 deg C, Mod-Grain method)

: 3.12E-007 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.005225

log Kow used: 7.36 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.081454 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 : 5.27E-011 atm-m3/mole (5.34E-006 Pa-m3/mole)

Group Method: 6.43E-017 atm-m3/mole (6.52E-012 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: 1.677E-009 atm-m3/mole (1.699E-004 Pa-m3/mole)

VP: 1.75E-011 mm Hg (source: MPBPVP)

WS: 0.00522 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.36 (KowWin est)

Log Kaw used: -8.667 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 16.027

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7118

Biowin2 (Non-Linear Model) : 0.2482

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0876 (weeks )

Biowin4 (Primary Survey Model) : 4.0699 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.0308

Biowin6 (MITI Non-Linear Model): 0.0033

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1380

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): 3.12E-007 Pa (2.34E-009 mm Hg)

Log Koa (Koawin est ): 16.027

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

Mackay model : 9.62

Octanol/air (Koa) model: 2.61E+003

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.997

Mackay model : 0.999

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 486.7130 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 488.9741 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 15.823 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 15.750 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 21.147499 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 21.234999 E-17 cm3/molecule-sec [Trans-]

Half-Life = 78.035 Min (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 77.713 Min (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.998 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 7.19E+005 L/kg (MCI method)

Log Koc: 5.857 (MCI method)

Koc : 1.686E+004 L/kg (Kow method)

Log Koc: 4.227 (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) = 2.8734 days (HL = 747.1 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.829 (BCF = 6745)

Log BAF Arnot-Gobas method (upper trophic) = 7.041 (BAF = 1.1e+007)

log Kow used: 7.36 (estimated)

Volatilization from Water:

Henry LC: 6.43E-017 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.776E+013 hours (7.401E+011 days)

Half-Life from Model Lake : 1.938E+014 hours (8.073E+012 days)

Removal In Wastewater Treatment:

Total removal: 93.95 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.17 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 3.83e-007 0.375 1000

Water 6.41 360 1000

Soil 51.4 720 1000

Sediment 42.2 3.24e+003 0

Persistence Time: 1.28e+003 hr

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