SMILES : O=C(Oc(c(OC)cc(c1)C=CC)c1)C
CHEM : Phenol, 2-methoxy-4-(1-propenyl)-, acetate
CAS NUM: 000093-29-8
MOL FOR: C12 H14 O3
MOL WT : 206.24
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 2.99
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 290.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 59.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00155 (Modified Grain method)
Subcooled liquid VP: 0.00324 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 114.7
log Kow used: 2.99 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 103.96 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.08E-006 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 3.667E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.99 (KowWin est)
Log Kaw used: -3.900 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.890
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9554
Biowin2 (Non-Linear Model) : 0.9984
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8255 (weeks )
Biowin4 (Primary Survey Model) : 3.8563 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6758
Biowin6 (MITI Non-Linear Model): 0.6934
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5139
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): 0.432 Pa (0.00324 mm Hg)
Log Koa (Koawin est ): 6.890
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.94E-006
Octanol/air (Koa) model: 1.91E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000251
Mackay model : 0.000555
Octanol/air (Koa) model: 0.000152
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 72.2575 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 79.8575 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.776 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.607 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi): 0.000403 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 304.1
Log Koc: 2.483
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 1.383E+000 L/mol-sec
Kb Half-Life at pH 8: 5.799 days
Kb Half-Life at pH 7: 57.994 days
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.599 (BCF = 39.68)
log Kow used: 2.99 (estimated)
Volatilization from Water:
Henry LC: 3.08E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 413.7 hours (17.24 days)
Half-Life from Model Lake : 3114 hours (129.8 days)
Removal In Wastewater Treatment:
Total removal: 5.77 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.48 percent
Total to Air: 0.17 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.197 1.89 1000
Water 25.4 360 1000
Soil 73.9 720 1000
Sediment 0.418 3.24e+003 0
Persistence Time: 455 hr