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CAS Number: 575-61-1

SMILES : c12C(=O)OC(=Cc3ccccc3)c1cccc2


MOL FOR: C15 H10 O2

MOL WT : 222.25

------------------------------ 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) = 2.75

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

Boiling Pt (deg C): 381.25 (Adapted Stein & Brown method)

Melting Pt (deg C): 120.94 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.51E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000601 (Modified Grain method)

MP (exp database): 99-102 deg C

Subcooled liquid VP: 2.36E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00315 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 148.8

log Kow used: 2.75 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 8.4099 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Vinyl/Allyl Esters

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

Bond Method : 2.10E-006 atm-m3/mole (2.13E-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: 8.863E-009 atm-m3/mole (8.981E-004 Pa-m3/mole)

VP: 4.51E-006 mm Hg (source: MPBPVP)

WS: 149 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.75 (KowWin est)

Log Kaw used: -4.066 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.816

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9440

Biowin2 (Non-Linear Model) : 0.9968

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8703 (weeks )

Biowin4 (Primary Survey Model) : 3.7609 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4748

Biowin6 (MITI Non-Linear Model): 0.4172

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2937

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): 0.00315 Pa (2.36E-005 mm Hg)

Log Koa (Koawin est ): 6.816

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

Mackay model : 0.000953

Octanol/air (Koa) model: 1.61E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0333

Mackay model : 0.0709

Octanol/air (Koa) model: 0.000129

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 90.4043 E-12 cm3/molecule-sec

Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.420 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec

Half-Life = 0.045 Days (at 7E11 mol/cm3)

Half-Life = 1.091 Hrs

Fraction sorbed to airborne particulates (phi):

0.0521 (Junge-Pankow, Mackay avg)

0.000129 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4490 L/kg (MCI method)

Log Koc: 3.652 (MCI method)

Koc : 240.2 L/kg (Kow method)

Log Koc: 2.381 (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 = 1.484 (BCF = 30.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4858 days (HL = 0.3267 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.613 (BCF = 41.05)

Log BAF Arnot-Gobas method (upper trophic) = 1.613 (BAF = 41.05)

log Kow used: 2.75 (estimated)

Volatilization from Water:

Henry LC: 2.1E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 417.2 hours (17.38 days)

Half-Life from Model Lake : 4676 hours (194.8 days)

Removal In Wastewater Treatment:

Total removal: 4.16 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 3.93 percent

Total to Air: 0.12 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0795 0.788 1000

Water 23.7 360 1000

Soil 73 720 1000

Sediment 3.29 3.24e+003 0

Persistence Time: 474 hr

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