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CAS Num: 007504-66-7
SMILES : O=C(Oc(c(OC)cc(c1)CC=C)c1)CC
CHEM : Phenol, 4-allyl-2-methoxy-, propionate
MOL FOR: C13 H16 O3
MOL WT : 220.27
------------------------------ 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) = 3.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 299.69 (Adapted Stein & Brown method)
Melting Pt (deg C): 69.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000759 (Modified Grain method)
VP (Pa, 25 deg C) : 0.101 (Modified Grain method)
Subcooled liquid VP: 0.00198 mm Hg (25 deg C, Mod-Grain method)
: 0.265 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 31.59
log Kow used: 3.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 15.079 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.38E-006 atm-m3/mole (7.47E-001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 6.964E-006 atm-m3/mole (7.056E-001 Pa-m3/mole)
VP: 0.000759 mm Hg (source: MPBPVP)
WS: 31.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.55 (KowWin est)
Log Kaw used: -3.520 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.070
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0034
Biowin2 (Non-Linear Model) : 0.9989
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7196 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7675 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6336
Biowin6 (MITI Non-Linear Model): 0.6738
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4241
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.264 Pa (0.00198 mm Hg)
Log Koa (Koawin est ): 7.070
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.14E-005
Octanol/air (Koa) model: 2.88E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00041
Mackay model : 0.000908
Octanol/air (Koa) model: 0.000231
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 67.7686 E-12 cm3/molecule-sec
Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.894 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.000659 (Junge-Pankow, Mackay avg)
0.000231 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 437.5 L/kg (MCI method)
Log Koc: 2.641 (MCI method)
Koc : 756.9 L/kg (Kow method)
Log Koc: 2.879 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.649E+000 L/mol-sec
Kb Half-Life at pH 8: 4.864 days
Kb Half-Life at pH 7: 48.639 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.013 (BCF = 102.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8154 days (HL = 0.153 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.743 (BCF = 55.4)
Log BAF Arnot-Gobas method (upper trophic) = 1.743 (BAF = 55.4)
log Kow used: 3.55 (estimated)
Volatilization from Water:
Henry LC: 7.38E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 119.3 hours (4.969 days)
Half-Life from Model Lake : 1425 hours (59.39 days)
Removal In Wastewater Treatment:
Total removal: 14.55 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 14.00 percent
Total to Air: 0.36 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.158 3.25 1000
Water 19.1 900 1000
Soil 80.3 1.8e+003 1000
Sediment 0.463 8.1e+003 0
Persistence Time: 1e+003 hr