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CAS Number: 518-82-1

SMILES : Cc3cc(O)c2C(=O)c1c(O)cc(O)cc1C(=O)c2c3

CHEM : EMODIN

MOL FOR: C15 H10 O5

MOL WT : 270.24

------------------------------ 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) = 4.01

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

Boiling Pt (deg C): 479.69 (Adapted Stein & Brown method)

Melting Pt (deg C): 203.11 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.69E-012 (Modified Grain method)

VP (Pa, 25 deg C) : 8.91E-010 (Modified Grain method)

MP (exp database): 257 deg C

Subcooled liquid VP: 2.28E-009 mm Hg (25 deg C, Mod-Grain method)

: 3.04E-007 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2.042

log Kow used: 4.01 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 53.66 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols, Poly

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

Bond Method : 6.26E-015 atm-m3/mole (6.35E-010 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: 1.165E-012 atm-m3/mole (1.180E-007 Pa-m3/mole)

VP: 6.69E-012 mm Hg (source: MPBPVP)

WS: 2.04 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.01 (KowWin est)

Log Kaw used: -12.592 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 16.602

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0346

Biowin2 (Non-Linear Model) : 0.8275

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6513 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4639 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4107

Biowin6 (MITI Non-Linear Model): 0.2049

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4590

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): 3.04E-007 Pa (2.28E-009 mm Hg)

Log Koa (Koawin est ): 16.602

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

Mackay model : 9.87

Octanol/air (Koa) model: 9.82E+003

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.997

Mackay model : 0.999

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 200.5560 E-12 cm3/molecule-sec

Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.640 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.998 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.774E+004 L/kg (MCI method)

Log Koc: 4.249 (MCI method)

Koc : 3.495E+004 L/kg (Kow method)

Log Koc: 4.543 (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 = 1.724 (BCF = 53.02 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.7768 days (HL = 0.001672 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.097 (BCF = 12.49)

Log BAF Arnot-Gobas method (upper trophic) = 1.097 (BAF = 12.49)

log Kow used: 4.01 (estimated)

Volatilization from Water:

Henry LC: 6.26E-015 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.537E+011 hours (6.406E+009 days)

Half-Life from Model Lake : 1.677E+012 hours (6.989E+010 days)

Removal In Wastewater Treatment:

Total removal: 30.52 percent

Total biodegradation: 0.32 percent

Total sludge adsorption: 30.20 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 9.75e-005 1.28 1000

Water 9.62 900 1000

Soil 80.5 1.8e+003 1000

Sediment 9.84 8.1e+003 0

Persistence Time: 2.04e+003 hr

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