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CAS Number: 42079-78-7

SMILES : c12OC(c3ccccc3)=CC(=O)c1c(OC)ccc2

CHEM :

MOL FOR: C16 H12 O3

MOL WT : 252.27

------------------------------ 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) = 3.59

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

Boiling Pt (deg C): 383.51 (Adapted Stein & Brown method)

Melting Pt (deg C): 138.64 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.49E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000199 (Modified Grain method)

Subcooled liquid VP: 2.08E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00278 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 19.78

log Kow used: 3.59 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.7628 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

Vinyl/Allyl Ethers

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

Bond Method : 2.14E-009 atm-m3/mole (2.16E-004 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: 2.500E-008 atm-m3/mole (2.534E-003 Pa-m3/mole)

VP: 1.49E-006 mm Hg (source: MPBPVP)

WS: 19.8 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.59 (KowWin est)

Log Kaw used: -7.058 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.648

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0262

Biowin2 (Non-Linear Model) : 0.9949

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5250 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6207 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5422

Biowin6 (MITI Non-Linear Model): 0.4331

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1019

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): 0.00277 Pa (2.08E-005 mm Hg)

Log Koa (Koawin est ): 10.648

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

Mackay model : 0.00108

Octanol/air (Koa) model: 0.0109

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0376

Mackay model : 0.0796

Octanol/air (Koa) model: 0.466

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 231.2446 E-12 cm3/molecule-sec

Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.555 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec

Half-Life = 0.109 Days (at 7E11 mol/cm3)

Half-Life = 2.619 Hrs

Fraction sorbed to airborne particulates (phi):

0.0586 (Junge-Pankow, Mackay avg)

0.466 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 904.8 L/kg (MCI method)

Log Koc: 2.957 (MCI method)

Koc : 1653 L/kg (Kow method)

Log Koc: 3.218 (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 = 1.450 (BCF = 28.18 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1141 days (HL = 1.3 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.370 (BCF = 234.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.370 (BAF = 234.3)

log Kow used: 3.59 (estimated)

Volatilization from Water:

Henry LC: 2.14E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.345E+005 hours (1.811E+004 days)

Half-Life from Model Lake : 4.741E+006 hours (1.975E+005 days)

Removal In Wastewater Treatment:

Total removal: 15.25 percent

Total biodegradation: 0.20 percent

Total sludge adsorption: 15.04 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 0.0113 0.78 1000

Water 14 900 1000

Soil 85.3 1.8e+003 1000

Sediment 0.702 8.1e+003 0

Persistence Time: 1.47e+003 hr

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