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CAS Number: 928-36-9

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

CHEM :

MOL FOR: C11 H10 O2

MOL WT : 174.20

------------------------------ 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) = 2.97

Log Kow (Exper. database match) = 2.45

Exper. Ref: MCLACHLAN,D ET AL. (1986)

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

Boiling Pt (deg C): 265.97 (Adapted Stein & Brown method)

Melting Pt (deg C): 77.46 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0037 (Modified Grain method)

VP (Pa, 25 deg C) : 0.493 (Modified Grain method)

Subcooled liquid VP: 0.0117 mm Hg (25 deg C, Mod-Grain method)

: 1.55 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 474.9

log Kow used: 2.45 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 491.71 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

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

Bond Method : 2.90E-005 atm-m3/mole (2.94E+000 Pa-m3/mole)

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: 1.786E-006 atm-m3/mole (1.809E-001 Pa-m3/mole)

VP: 0.0037 mm Hg (source: MPBPVP)

WS: 475 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.45 (exp database)

Log Kaw used: -2.926 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.376

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8388

Biowin2 (Non-Linear Model) : 0.9902

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9544 (weeks )

Biowin4 (Primary Survey Model) : 3.8254 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5632

Biowin6 (MITI Non-Linear Model): 0.5239

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5547

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): 1.56 Pa (0.0117 mm Hg)

Log Koa (Koawin est ): 5.376

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

Mackay model : 1.92E-006

Octanol/air (Koa) model: 5.83E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.95E-005

Mackay model : 0.000154

Octanol/air (Koa) model: 4.67E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 159.0056 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 172.3436 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.807 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.745 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.662250 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 1.318500 E-17 cm3/molecule-sec [Trans-]

Half-Life = 1.730 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 20.860 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.000112 (Junge-Pankow, Mackay avg)

4.67E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 390.2 L/kg (MCI method)

Log Koc: 2.591 (MCI method)

Koc : 163.9 L/kg (Kow method)

Log Koc: 2.215 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 9.354E-003 L/mol-sec

Kb Half-Life at pH 8: 2.348 years

Kb Half-Life at pH 7: 23.480 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.284 (BCF = 19.21 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1057 days (HL = 0.07839 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.161 (BCF = 14.48)

Log BAF Arnot-Gobas method (upper trophic) = 1.161 (BAF = 14.48)

log Kow used: 2.45 (expkow database)

Volatilization from Water:

Henry LC: 2.9E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 27.99 hours (1.166 days)

Half-Life from Model Lake : 416.1 hours (17.34 days)

Removal In Wastewater Treatment:

Total removal: 4.48 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.83 percent

Total to Air: 1.55 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.182 1.55 1000

Water 24.3 360 1000

Soil 75.1 720 1000

Sediment 0.39 3.24e+003 0

Persistence Time: 441 hr

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