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CAS Number: 20649-42-7
SMILES : COc1c(ccc(c1)C=CC(=O))O
CHEM : (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
MOL FOR: C10 H10 O3
MOL WT : 178.19
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 1.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 309.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 90.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000104 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0139 (Modified Grain method)
MP (exp database): 84 deg C
Subcooled liquid VP: 0.000383 mm Hg (25 deg C, Mod-Grain method)
: 0.0511 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5711
log Kow used: 1.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 60845 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.86E-012 atm-m3/mole (9.99E-007 Pa-m3/mole)
Group Method: 3.38E-011 atm-m3/mole (3.42E-006 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: 4.270E-009 atm-m3/mole (4.326E-004 Pa-m3/mole)
VP: 0.000104 mm Hg (source: MPBPVP)
WS: 5.71E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.16 (KowWin est)
Log Kaw used: -9.395 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.555
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1951
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8260 (weeks )
Biowin4 (Primary Survey Model) : 3.9041 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8903
Biowin6 (MITI Non-Linear Model): 0.9148
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7045
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0511 Pa (0.000383 mm Hg)
Log Koa (Koawin est ): 10.555
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.87E-005
Octanol/air (Koa) model: 0.00881
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00212
Mackay model : 0.00468
Octanol/air (Koa) model: 0.413
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 64.1268 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 66.7108 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.002 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.924 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.168000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.336000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 6.821 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 3.411 Days (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0034 (Junge-Pankow, Mackay avg)
0.413 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 30.92 L/kg (MCI method)
Log Koc: 1.490 (MCI method)
Koc : 36.33 L/kg (Kow method)
Log Koc: 1.560 (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 v3.00):
Log BCF from regression-based method = 0.434 (BCF = 2.717 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1181 days (HL = 0.07619 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.306 (BCF = 2.024)
Log BAF Arnot-Gobas method (upper trophic) = 0.306 (BAF = 2.024)
log Kow used: 1.16 (estimated)
Volatilization from Water:
Henry LC: 3.38E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.312E+007 hours (9.634E+005 days)
Half-Life from Model Lake : 2.522E+008 hours (1.051E+007 days)
Removal In Wastewater Treatment:
Total removal: 1.90 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.81 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 0.000663 3.91 1000
Water 24.2 360 1000
Soil 75.7 720 1000
Sediment 0.0756 3.24e+003 0
Persistence Time: 695 hr