This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 5466-76-2
SMILES : CC(C)OC(=O)C=Cc1ccc(OC)cc1
CHEM : propan-2-yl (E)-3-(4-methoxyphenyl)prop-2-enoate
MOL FOR: C13 H16 O3
MOL WT : 220.27
------------------------------ 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) = 3.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 296.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 52.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0013 (Modified Grain method)
VP (Pa, 25 deg C) : 0.174 (Modified Grain method)
Subcooled liquid VP: 0.00236 mm Hg (25 deg C, Mod-Grain method)
: 0.314 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 47.58
log Kow used: 3.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 52.601 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.32E-007 atm-m3/mole (4.37E-002 Pa-m3/mole)
Group Method: 2.08E-006 atm-m3/mole (2.11E-001 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: 7.919E-006 atm-m3/mole (8.024E-001 Pa-m3/mole)
VP: 0.0013 mm Hg (source: MPBPVP)
WS: 47.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.35 (KowWin est)
Log Kaw used: -4.753 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.103
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9488
Biowin2 (Non-Linear Model) : 0.9980
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7945 (weeks )
Biowin4 (Primary Survey Model) : 3.8360 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5916
Biowin6 (MITI Non-Linear Model): 0.6063
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2526
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): 0.315 Pa (0.00236 mm Hg)
Log Koa (Koawin est ): 8.103
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.53E-006
Octanol/air (Koa) model: 3.11E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000344
Mackay model : 0.000762
Octanol/air (Koa) model: 0.00248
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 44.2253 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 46.8853 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.902 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.738 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):
0.000553 (Junge-Pankow, Mackay avg)
0.00248 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 391.4 L/kg (MCI method)
Log Koc: 2.593 (MCI method)
Koc : 586.7 L/kg (Kow method)
Log Koc: 2.768 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.515E-003 L/mol-sec
Kb Half-Life at pH 8: 2.579 years
Kb Half-Life at pH 7: 25.792 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.875 (BCF = 75 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5237 days (HL = 0.2994 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.911 (BCF = 81.54)
Log BAF Arnot-Gobas method (upper trophic) = 1.911 (BAF = 81.54)
log Kow used: 3.35 (estimated)
Volatilization from Water:
Henry LC: 2.08E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 419.3 hours (17.47 days)
Half-Life from Model Lake : 4698 hours (195.8 days)
Removal In Wastewater Treatment:
Total removal: 10.15 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 9.88 percent
Total to Air: 0.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.468 4.75 1000
Water 25.4 360 1000
Soil 73.7 720 1000
Sediment 0.409 3.24e+003 0
Persistence Time: 458 hr