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CAS Number: 92911-82-5

SMILES : COc1ccc(cc1)CCC2=CC(=O)c3ccccc3O2

CHEM :

MOL FOR: C18 H16 O3

MOL WT : 280.33

------------------------------ 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) = 4.57

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

Boiling Pt (deg C): 406.71 (Adapted Stein & Brown method)

Melting Pt (deg C): 154.44 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.72E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 3.63E-005 (Modified Grain method)

Subcooled liquid VP: 5.71E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000761 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.991

log Kow used: 4.57 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.16518 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Vinyl/Allyl Ketones

Vinyl/Allyl Ethers

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

Bond Method : 8.01E-009 atm-m3/mole (8.12E-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: 5.039E-008 atm-m3/mole (5.106E-003 Pa-m3/mole)

VP: 2.72E-007 mm Hg (source: MPBPVP)

WS: 1.99 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.57 (KowWin est)

Log Kaw used: -6.485 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.055

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9394

Biowin2 (Non-Linear Model) : 0.9746

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3661 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5068 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4524

Biowin6 (MITI Non-Linear Model): 0.3156

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2121

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): 0.000761 Pa (5.71E-006 mm Hg)

Log Koa (Koawin est ): 11.055

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

Mackay model : 0.00394

Octanol/air (Koa) model: 0.0279

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.125

Mackay model : 0.24

Octanol/air (Koa) model: 0.69

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 79.3438 E-12 cm3/molecule-sec

Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.618 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec

Half-Life = 0.201 Days (at 7E11 mol/cm3)

Half-Life = 4.836 Hrs

Fraction sorbed to airborne particulates (phi):

0.182 (Junge-Pankow, Mackay avg)

0.69 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2886 L/kg (MCI method)

Log Koc: 3.460 (MCI method)

Koc : 5759 L/kg (Kow method)

Log Koc: 3.760 (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 = 2.098 (BCF = 125.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.8130 days (HL = 6.501 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.189 (BCF = 1546)

Log BAF Arnot-Gobas method (upper trophic) = 3.218 (BAF = 1651)

log Kow used: 4.57 (estimated)

Volatilization from Water:

Henry LC: 8.01E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.224E+005 hours (5099 days)

Half-Life from Model Lake : 1.335E+006 hours (5.563E+004 days)

Removal In Wastewater Treatment:

Total removal: 59.66 percent

Total biodegradation: 0.55 percent

Total sludge adsorption: 59.11 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 0.0371 1.94 1000

Water 13.9 900 1000

Soil 83.7 1.8e+003 1000

Sediment 2.29 8.1e+003 0

Persistence Time: 1.41e+003 hr

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