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CAS Number: 5676-64-2
SMILES : O=C(O)C=Cc(ccc(OC)c1)c1
CHEM : 2-Propenoic acid, 3-(4-methoxyphenyl)-, (Z)-
MOL FOR: C10 H10 O3
MOL WT : 178.19
------------------------------ 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) = 2.15
Log Kow (Exper. database match) = 2.68
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 317.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 96.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000159 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0212 (Modified Grain method)
Subcooled liquid VP: 0.000783 mm Hg (25 deg C, Mod-Grain method)
: 0.104 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 717.7
log Kow used: 2.68 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 712 mg/L (25 deg C)
Exper. Ref: STEPHEN,H & STEPHEN,T (1963)
Water Sol (Exper. database match) = 1970 mg/L (25 deg C)
Exper. Ref: STEPHEN,H & STEPHEN,T (1963)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 488.51 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 : 7.65E-010 atm-m3/mole (7.75E-005 Pa-m3/mole)
Group Method: 1.65E-009 atm-m3/mole (1.68E-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: 5.194E-008 atm-m3/mole (5.263E-003 Pa-m3/mole)
VP: 0.000159 mm Hg (source: MPBPVP)
WS: 718 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.68 (exp database)
Log Kaw used: -7.505 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.185
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8673
Biowin2 (Non-Linear Model) : 0.9667
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1119 (weeks )
Biowin4 (Primary Survey Model) : 4.0533 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6041
Biowin6 (MITI Non-Linear Model): 0.5977
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5925
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): 0.104 Pa (0.000783 mm Hg)
Log Koa (Koawin est ): 10.185
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.87E-005
Octanol/air (Koa) model: 0.00376
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00104
Mackay model : 0.00229
Octanol/air (Koa) model: 0.231
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 41.3068 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 43.9668 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 3.107 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.919 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):
0.00167 (Junge-Pankow, Mackay avg)
0.231 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 34.52 L/kg (MCI method)
Log Koc: 1.538 (MCI method)
Koc : 49.43 L/kg (Kow method)
Log Koc: 1.694 (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) = 0.2212 days (HL = 1.664 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.681 (BCF = 47.92)
Log BAF Arnot-Gobas method (upper trophic) = 1.681 (BAF = 47.93)
log Kow used: 2.68 (expkow database)
Volatilization from Water:
Henry LC: 1.65E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.737E+005 hours (1.974E+004 days)
Half-Life from Model Lake : 5.167E+006 hours (2.153E+005 days)
Removal In Wastewater Treatment:
Total removal: 3.73 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.62 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 0.0303 5.02 1000
Water 24.1 360 1000
Soil 75.8 720 1000
Sediment 0.0788 3.24e+003 0
Persistence Time: 676 hr