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CAS Num: 000102-37-4
SMILES : CCOC(=O)C=Cc1cc(O)c(O)cc1
CHEM : Ethyl cinnamate,3,4-dihydroxy
MOL FOR: C11 H12 O4
MOL WT : 208.22
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.89
Log Kow (Exper. database match) = 2.56
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 343.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 122.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.73E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000231 (Modified Grain method)
Subcooled liquid VP: 1.6E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00214 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 982.8
log Kow used: 2.56 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 35665 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.95E-014 atm-m3/mole (6.03E-009 Pa-m3/mole)
Group Method: 1.65E-014 atm-m3/mole (1.68E-009 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: 4.823E-010 atm-m3/mole (4.887E-005 Pa-m3/mole)
VP: 1.73E-006 mm Hg (source: MPBPVP)
WS: 983 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.56 (exp database)
Log Kaw used: -11.614 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.174
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0542
Biowin2 (Non-Linear Model) : 0.9974
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9920 (weeks )
Biowin4 (Primary Survey Model) : 3.8557 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6517
Biowin6 (MITI Non-Linear Model): 0.6909
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6825
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): 0.00213 Pa (1.6E-005 mm Hg)
Log Koa (Koawin est ): 14.174
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00141
Octanol/air (Koa) model: 36.6
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0483
Mackay model : 0.101
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 43.2522 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 45.9122 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.968 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.796 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]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0747 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 670.8 L/kg (MCI method)
Log Koc: 2.827 (MCI method)
Koc : 406.6 L/kg (Kow method)
Log Koc: 2.609 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.133E-002 L/mol-sec
Kb Half-Life at pH 8: 1.939 years
Kb Half-Life at pH 7: 19.386 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.356 (BCF = 22.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.1518 days (HL = 0.00705 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.576 (BCF = 3.765)
Log BAF Arnot-Gobas method (upper trophic) = 0.576 (BAF = 3.765)
log Kow used: 2.56 (expkow database)
Volatilization from Water:
Henry LC: 1.65E-014 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.12E+010 hours (2.133E+009 days)
Half-Life from Model Lake : 5.586E+011 hours (2.327E+010 days)
Removal In Wastewater Treatment:
Total removal: 3.28 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.17 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 3.05e-007 4.84 1000
Water 16.5 360 1000
Soil 83.1 720 1000
Sediment 0.414 3.24e+003 0
Persistence Time: 779 hr