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CAS Number: 82-02-0

SMILES : CC1=CC(=O)c2c(OC)c3ccoc3c(OC)c2O1

CHEM : Khellin

MOL FOR: C14 H12 O5

MOL WT : 260.25

------------------------------ 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) = 3.00

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

Boiling Pt (deg C): 385.36 (Adapted Stein & Brown method)

Melting Pt (deg C): 145.90 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.96E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000119 (Modified Grain method)

MP (exp database): 154.5 dec deg C

Subcooled liquid VP: 1.88E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00251 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 56.98

log Kow used: 3.00 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 1040 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 13.097 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 : 4.31E-010 atm-m3/mole (4.37E-005 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: 5.385E-009 atm-m3/mole (5.456E-004 Pa-m3/mole)

VP: 8.96E-007 mm Hg (source: MPBPVP)

WS: 57 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.00 (KowWin est)

Log Kaw used: -7.754 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.754

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0262

Biowin2 (Non-Linear Model) : 0.9963

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4272 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6814 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6652

Biowin6 (MITI Non-Linear Model): 0.5352

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4751

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): 0.00251 Pa (1.88E-005 mm Hg)

Log Koa (Koawin est ): 10.754

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

Mackay model : 0.0012

Octanol/air (Koa) model: 0.0139

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0414

Mackay model : 0.0874

Octanol/air (Koa) model: 0.527

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 232.2102 E-12 cm3/molecule-sec

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

Half-Life = 0.553 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):

0.0644 (Junge-Pankow, Mackay avg)

0.527 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 779.8 L/kg (MCI method)

Log Koc: 2.892 (MCI method)

Koc : 779.7 L/kg (Kow method)

Log Koc: 2.892 (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 = 1.061 (BCF = 11.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5913 days (HL = 0.2563 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.719 (BCF = 52.34)

Log BAF Arnot-Gobas method (upper trophic) = 1.719 (BAF = 52.34)

log Kow used: 3.00 (estimated)

Volatilization from Water:

Henry LC: 4.31E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.191E+006 hours (9.131E+004 days)

Half-Life from Model Lake : 2.391E+007 hours (9.961E+005 days)

Removal In Wastewater Treatment:

Total removal: 5.69 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 5.57 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 0.00317 0.9 1000

Water 12.5 900 1000

Soil 86.9 1.8e+003 1000

Sediment 0.54 8.1e+003 0

Persistence Time: 1.72e+003 hr

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