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CAS Number: 55290-63-6

SMILES : C(#CC=Cc1occc1)C#CC=CC

CHEM :

MOL FOR: C13 H10 O1

MOL WT : 182.22

------------------------------ 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) = 4.51

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

Boiling Pt (deg C): 286.23 (Adapted Stein & Brown method)

Melting Pt (deg C): 95.33 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000842 (Modified Grain method)

VP (Pa, 25 deg C) : 0.112 (Modified Grain method)

Subcooled liquid VP: 0.00404 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 7.541

log Kow used: 4.51 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 18.88 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 8.64E-004 atm-m3/mole (8.76E+001 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: 2.677E-005 atm-m3/mole (2.713E+000 Pa-m3/mole)

VP: 0.000842 mm Hg (source: MPBPVP)

WS: 7.54 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.51 (KowWin est)

Log Kaw used: -1.452 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.962

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6608

Biowin2 (Non-Linear Model) : 0.6038

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7965 (weeks )

Biowin4 (Primary Survey Model) : 3.5848 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2198

Biowin6 (MITI Non-Linear Model): 0.0961

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1761

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): 0.539 Pa (0.00404 mm Hg)

Log Koa (Koawin est ): 5.962

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

Mackay model : 5.57E-006

Octanol/air (Koa) model: 2.25E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000201

Mackay model : 0.000445

Octanol/air (Koa) model: 1.8E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 244.5223 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 264.2823 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.525 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 29.140 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.624750 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 3.243500 E-17 cm3/molecule-sec [Trans-]

Half-Life = 16.928 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 8.480 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000323 (Junge-Pankow, Mackay avg)

1.8E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.634E+004 L/kg (MCI method)

Log Koc: 4.213 (MCI method)

Koc : 8200 L/kg (Kow method)

Log Koc: 3.914 (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 = 2.643 (BCF = 440 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.4647 days (HL = 2.915 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.947 (BCF = 885.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.953 (BAF = 897.5)

log Kow used: 4.51 (estimated)

Volatilization from Water:

Henry LC: 0.000864 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.292 hours

Half-Life from Model Lake : 138.2 hours (5.758 days)

Removal In Wastewater Treatment:

Total removal: 64.28 percent

Total biodegradation: 0.45 percent

Total sludge adsorption: 51.94 percent

Total to Air: 11.89 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.147 0.988 1000

Water 15.2 360 1000

Soil 77.3 720 1000

Sediment 7.28 3.24e+003 0

Persistence Time: 443 hr

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