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CAS Number: 93917-74-9
SMILES : CCCCCCC(=O)Oc1c(cc(cc1)CC=C)OC
CHEM : (2-methoxy-4-prop-2-enylphenyl) heptanoate
MOL FOR: C17 H24 O3
MOL WT : 276.38
------------------------------ 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) = 5.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 351.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 107.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.91E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00255 (Modified Grain method)
Subcooled liquid VP: 0.000122 mm Hg (25 deg C, Mod-Grain method)
: 0.0162 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.3251
log Kow used: 5.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.13454 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.29E-005 atm-m3/mole (2.32E+000 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: 2.137E-005 atm-m3/mole (2.165E+000 Pa-m3/mole)
VP: 1.91E-005 mm Hg (source: MPBPVP)
WS: 0.325 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.52 (KowWin est)
Log Kaw used: -3.029 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.549
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0852
Biowin2 (Non-Linear Model) : 0.9996
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8940 (weeks )
Biowin4 (Primary Survey Model) : 3.9556 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6643
Biowin6 (MITI Non-Linear Model): 0.6950
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2104
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): 0.0163 Pa (0.000122 mm Hg)
Log Koa (Koawin est ): 8.549
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000184
Octanol/air (Koa) model: 8.69E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00662
Mackay model : 0.0145
Octanol/air (Koa) model: 0.0069
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 73.2232 E-12 cm3/molecule-sec
Half-Life = 0.146 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.753 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):
0.0106 (Junge-Pankow, Mackay avg)
0.0069 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4826 L/kg (MCI method)
Log Koc: 3.684 (MCI method)
Koc : 9305 L/kg (Kow method)
Log Koc: 3.969 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.013E+000 L/mol-sec
Kb Half-Life at pH 8: 7.917 days
Kb Half-Life at pH 7: 79.174 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.309 (BCF = 2035 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2246 days (HL = 0.5962 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.372 (BCF = 235.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.375 (BAF = 237)
log Kow used: 5.52 (estimated)
Volatilization from Water:
Henry LC: 2.29E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 44.2 hours (1.842 days)
Half-Life from Model Lake : 621.6 hours (25.9 days)
Removal In Wastewater Treatment:
Total removal: 88.55 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 87.72 percent
Total to Air: 0.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.318 3.04 1000
Water 22.6 360 1000
Soil 73.8 720 1000
Sediment 3.3 3.24e+003 0
Persistence Time: 468 hr