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CAS Number: 71617-10-2
SMILES : CC(C)CCOC(=O)C=Cc1ccc(OC)cc1
CHEM : 2-Propenoic acid, 3-(4-methoxyphenyl)-, 3-methylbutyl ester
MOL FOR: C15 H20 O3
MOL WT : 248.32
------------------------------ 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) = 4.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 324.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 72.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000188 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0251 (Modified Grain method)
Subcooled liquid VP: 0.000528 mm Hg (25 deg C, Mod-Grain method)
: 0.0704 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.858
log Kow used: 4.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.0005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.61E-007 atm-m3/mole (7.71E-002 Pa-m3/mole)
Group Method: 3.01E-006 atm-m3/mole (3.05E-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: 1.264E-005 atm-m3/mole (1.281E+000 Pa-m3/mole)
VP: 0.000188 mm Hg (source: MPBPVP)
WS: 4.86 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.33 (KowWin est)
Log Kaw used: -4.507 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.837
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9354
Biowin2 (Non-Linear Model) : 0.9970
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7325 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7955 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6070
Biowin6 (MITI Non-Linear Model): 0.6179
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3046
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): 0.0704 Pa (0.000528 mm Hg)
Log Koa (Koawin est ): 8.837
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.26E-005
Octanol/air (Koa) model: 0.000169
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00154
Mackay model : 0.0034
Octanol/air (Koa) model: 0.0133
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 46.7587 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 49.4187 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.745 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.597 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):
0.00247 (Junge-Pankow, Mackay avg)
0.0133 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1300 L/kg (MCI method)
Log Koc: 3.114 (MCI method)
Koc : 2044 L/kg (Kow method)
Log Koc: 3.310 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.614E-003 L/mol-sec
Kb Half-Life at pH 8: 2.285 years
Kb Half-Life at pH 7: 22.845 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.523 (BCF = 333.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2454 days (HL = 0.5683 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.337 (BCF = 217.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.337 (BAF = 217.4)
log Kow used: 4.33 (estimated)
Volatilization from Water:
Henry LC: 3.01E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 308.1 hours (12.84 days)
Half-Life from Model Lake : 3493 hours (145.6 days)
Removal In Wastewater Treatment:
Total removal: 46.95 percent
Total biodegradation: 0.45 percent
Total sludge adsorption: 46.41 percent
Total to Air: 0.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.197 4.54 1000
Water 17.9 900 1000
Soil 80.6 1.8e+003 1000
Sediment 1.3 8.1e+003 0
Persistence Time: 1.05e+003 hr