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CAS Number: 90-50-6
SMILES : O=C(O)C=Cc(cc(OC)c(OC)c1OC)c1
CHEM : 2-Propenoic acid, 3-(3,4,5-trimethoxyphenyl)-
MOL FOR: C12 H14 O5
MOL WT : 238.24
------------------------------ 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) = 1.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 366.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 134.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.2E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000693 (Modified Grain method)
MP (exp database): 126-128 deg C
Subcooled liquid VP: 5.29E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00705 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3040
log Kow used: 1.58 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 144.62 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.68E-012 atm-m3/mole (2.71E-007 Pa-m3/mole)
Group Method: 1.09E-009 atm-m3/mole (1.11E-004 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: 5.362E-010 atm-m3/mole (5.433E-005 Pa-m3/mole)
VP: 5.2E-006 mm Hg (source: MPBPVP)
WS: 3.04E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.58 (KowWin est)
Log Kaw used: -9.960 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.540
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1025
Biowin2 (Non-Linear Model) : 0.9991
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8629 (weeks )
Biowin4 (Primary Survey Model) : 4.1209 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8003
Biowin6 (MITI Non-Linear Model): 0.7514
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9803
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): 0.00705 Pa (5.29E-005 mm Hg)
Log Koa (Koawin est ): 11.540
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000425
Octanol/air (Koa) model: 0.0851
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0151
Mackay model : 0.0329
Octanol/air (Koa) model: 0.872
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 215.6168 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 218.2768 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.595 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.588 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.024 (Junge-Pankow, Mackay avg)
0.872 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 70.49 L/kg (MCI method)
Log Koc: 1.848 (MCI method)
Koc : 13.85 L/kg (Kow method)
Log Koc: 1.142 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4517 days (HL = 0.3534 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.664 (BCF = 4.612)
Log BAF Arnot-Gobas method (upper trophic) = 0.664 (BAF = 4.612)
log Kow used: 1.58 (estimated)
Volatilization from Water:
Henry LC: 1.09E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 8.291E+005 hours (3.454E+004 days)
Half-Life from Model Lake : 9.045E+006 hours (3.769E+005 days)
Removal In Wastewater Treatment:
Total removal: 2.00 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.91 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 0.0176 1.14 1000
Water 21.7 360 1000
Soil 78.1 720 1000
Sediment 0.102 3.24e+003 0
Persistence Time: 668 hr