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CAS Number:
SMILES : COc1c(ccc(c1)C=CCOC(=O)C=Cc2ccccc2)O
CHEM : [(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] (Z)-3-phenylprop-2-eno
ate
MOL FOR: C19 H18 O4
MOL WT : 310.35
------------------------------ EPI SUMMARY (v4.00) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 432.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 163.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.33E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.24E-006 (Modified Grain method)
Subcooled liquid VP: 2.47E-007 mm Hg (25 deg C, Mod-Grain method)
: 3.29E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.895
log Kow used: 4.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.213 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Phenols
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.50E-012 atm-m3/mole (1.52E-007 Pa-m3/mole)
Group Method: 1.94E-012 atm-m3/mole (1.97E-007 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: 1.316E-009 atm-m3/mole (1.333E-004 Pa-m3/mole)
VP: 9.33E-009 mm Hg (source: MPBPVP)
WS: 2.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.18 (KowWin est)
Log Kaw used: -10.212 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.392
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1498
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6738 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7506 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5324
Biowin6 (MITI Non-Linear Model): 0.3424
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3737
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): 3.29E-005 Pa (2.47E-007 mm Hg)
Log Koa (Koawin est ): 14.392
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0911
Octanol/air (Koa) model: 60.5
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.767
Mackay model : 0.879
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 107.5403 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 117.8003 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.194 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.090 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.875000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 15.750000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 3.493 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.746 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.823 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.282E+004 L/kg (MCI method)
Log Koc: 4.358 (MCI method)
Koc : 2479 L/kg (Kow method)
Log Koc: 3.394 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.250E-002 L/mol-sec
Kb Half-Life at pH 8: 246.821 days
Kb Half-Life at pH 7: 6.758 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.423 (BCF = 264.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0148 days (HL = 0.09664 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.610 (BCF = 40.78)
Log BAF Arnot-Gobas method (upper trophic) = 1.610 (BAF = 40.78)
log Kow used: 4.18 (estimated)
Volatilization from Water:
Henry LC: 1.94E-012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.317E+008 hours (2.215E+007 days)
Half-Life from Model Lake : 5.8E+009 hours (2.417E+008 days)
Removal In Wastewater Treatment:
Total removal: 38.89 percent
Total biodegradation: 0.39 percent
Total sludge adsorption: 38.50 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 6.5e-005 1.42 1000
Water 9.23 900 1000
Soil 78.7 1.8e+003 1000
Sediment 12.1 8.1e+003 0
Persistence Time: 2.09e+003 hr