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CAS Number: 17924-92-4

SMILES : O=C(OC(CCCC(=O)CCCC=Cc1cc(O)cc2O)C)c12

CHEM : Zearalonone

MOL FOR: C18 H22 O5

MOL WT : 318.37

------------------------------ 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) = 3.58

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

Boiling Pt (deg C): 510.12 (Adapted Stein & Brown method)

Melting Pt (deg C): 217.32 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.07E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 1.43E-009 (Modified Grain method)

MP (exp database): 164.5 deg C

Subcooled liquid VP: 2.93E-010 mm Hg (25 deg C, Mod-Grain method)

: 3.9E-008 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 31.76

log Kow used: 3.58 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 209.3 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Salicylates

Phenols, Poly

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

Bond Method : 4.65E-013 atm-m3/mole (4.71E-008 Pa-m3/mole)

Group Method: 2.28E-017 atm-m3/mole (2.31E-012 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.411E-013 atm-m3/mole (1.430E-008 Pa-m3/mole)

VP: 1.07E-011 mm Hg (source: MPBPVP)

WS: 31.8 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.58 (KowWin est)

Log Kaw used: -10.721 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 14.301

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0086

Biowin2 (Non-Linear Model) : 0.9808

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7261 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6745 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5149

Biowin6 (MITI Non-Linear Model): 0.3095

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3206

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): 3.91E-008 Pa (2.93E-010 mm Hg)

Log Koa (Koawin est ): 14.301

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

Mackay model : 76.8

Octanol/air (Koa) model: 49.1

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 273.9111 E-12 cm3/molecule-sec

Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 28.115 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec

Half-Life = 0.084 Days (at 7E11 mol/cm3)

Half-Life = 2.015 Hrs

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4999 L/kg (MCI method)

Log Koc: 3.699 (MCI method)

Koc : 2339 L/kg (Kow method)

Log Koc: 3.369 (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 = 2.031 (BCF = 107.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.5031 days (HL = 0.0314 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.133 (BCF = 13.57)

Log BAF Arnot-Gobas method (upper trophic) = 1.133 (BAF = 13.57)

log Kow used: 3.58 (estimated)

Volatilization from Water:

Henry LC: 4.65E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.247E+009 hours (9.361E+007 days)

Half-Life from Model Lake : 2.451E+010 hours (1.021E+009 days)

Removal In Wastewater Treatment:

Total removal: 14.98 percent

Total biodegradation: 0.20 percent

Total sludge adsorption: 14.78 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 0.00311 0.64 1000

Water 11.5 900 1000

Soil 85.2 1.8e+003 1000

Sediment 3.32 8.1e+003 0

Persistence Time: 1.76e+003 hr

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