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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