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CAS Number: 76236-22-1
SMILES : CCC(C)C(=O)Oc1c(cc(cc1)C=CC)OC
CHEM : [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-methylbutanoate
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) = 4.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 324.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 78.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000163 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0217 (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): 4.349
log Kow used: 4.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.1366 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.21E-006 atm-m3/mole (7.31E-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: 1.225E-005 atm-m3/mole (1.241E+000 Pa-m3/mole)
VP: 0.000163 mm Hg (source: MPBPVP)
WS: 4.35 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.38 (KowWin est)
Log Kaw used: -3.531 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.911
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) : 0.5498
Biowin6 (MITI Non-Linear Model): 0.4876
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2945
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 ): 7.911
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.26E-005
Octanol/air (Koa) model: 2E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00154
Mackay model : 0.0034
Octanol/air (Koa) model: 0.0016
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 74.4385 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 82.0385 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.724 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.565 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):
0.00247 (Junge-Pankow, Mackay avg)
0.0016 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1305 L/kg (MCI method)
Log Koc: 3.116 (MCI method)
Koc : 2178 L/kg (Kow method)
Log Koc: 3.338 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.663E-001 L/mol-sec
Kb Half-Life at pH 8: 48.237 days
Kb Half-Life at pH 7: 1.321 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.560 (BCF = 363.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2736 days (HL = 0.5326 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.316 (BCF = 207.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.317 (BAF = 207.3)
log Kow used: 4.38 (estimated)
Volatilization from Water:
Henry LC: 7.21E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 129.6 hours (5.399 days)
Half-Life from Model Lake : 1546 hours (64.4 days)
Removal In Wastewater Treatment:
Total removal: 49.73 percent
Total biodegradation: 0.47 percent
Total sludge adsorption: 49.07 percent
Total to Air: 0.20 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0871 1.86 1000
Water 17.7 900 1000
Soil 81 1.8e+003 1000
Sediment 1.29 8.1e+003 0
Persistence Time: 1.04e+003 hr