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CAS Number: 4206-58-0
SMILES : COc1cc(cc(c1O)OC)C=CC=O
CHEM : (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal
MOL FOR: C11 H12 O4
MOL WT : 208.22
------------------------------ 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) = 0.99
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 336.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 108.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.22E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00162 (Modified Grain method)
Subcooled liquid VP: 7.98E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0106 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5692
log Kow used: 0.99 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 33456 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 : 5.83E-013 atm-m3/mole (5.91E-008 Pa-m3/mole)
Group Method: 2.74E-011 atm-m3/mole (2.78E-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: 5.872E-010 atm-m3/mole (5.950E-005 Pa-m3/mole)
VP: 1.22E-005 mm Hg (source: MPBPVP)
WS: 5.69E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.99 (KowWin est)
Log Kaw used: -10.623 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.613
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3127
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7015 (weeks-months)
Biowin4 (Primary Survey Model) : 3.9379 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9884
Biowin6 (MITI Non-Linear Model): 0.9387
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8984
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): 0.0106 Pa (7.98E-005 mm Hg)
Log Koa (Koawin est ): 11.613
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000282
Octanol/air (Koa) model: 0.101
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0101
Mackay model : 0.0221
Octanol/air (Koa) model: 0.89
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 191.3502 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 193.9342 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.671 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.662 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):
0.0161 (Junge-Pankow, Mackay avg)
0.89 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 20.22 L/kg (MCI method)
Log Koc: 1.306 (MCI method)
Koc : 33.27 L/kg (Kow method)
Log Koc: 1.522 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3396 days (HL = 0.04575 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.188 (BCF = 1.543)
Log BAF Arnot-Gobas method (upper trophic) = 0.188 (BAF = 1.543)
log Kow used: 0.99 (estimated)
Volatilization from Water:
Henry LC: 2.74E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.083E+007 hours (1.285E+006 days)
Half-Life from Model Lake : 3.364E+008 hours (1.402E+007 days)
Removal In Wastewater Treatment:
Total removal: 1.89 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.79 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 0.000296 1.33 1000
Water 29.1 900 1000
Soil 70.8 1.8e+003 1000
Sediment 0.0834 8.1e+003 0
Persistence Time: 1.27e+003 hr