This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 84604-52-4
SMILES : CC=CCCC(C(=O)Oc1ccccc1)OC
CHEM : phenyl (E)-2-methoxyhept-5-enoate
MOL FOR: C14 H18 O3
MOL WT : 234.30
------------------------------ 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) = 2.99
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 310.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 56.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000557 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0743 (Modified Grain method)
Subcooled liquid VP: 0.00109 mm Hg (25 deg C, Mod-Grain method)
: 0.146 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 80.45
log Kow used: 2.99 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 188.69 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.95E-005 atm-m3/mole (1.97E+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: 2.134E-006 atm-m3/mole (2.163E-001 Pa-m3/mole)
VP: 0.000557 mm Hg (source: MPBPVP)
WS: 80.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.99 (KowWin est)
Log Kaw used: -3.098 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.088
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6993
Biowin2 (Non-Linear Model) : 0.9816
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1333 (weeks )
Biowin4 (Primary Survey Model) : 4.0029 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4628
Biowin6 (MITI Non-Linear Model): 0.3909
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2461
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): 0.145 Pa (0.00109 mm Hg)
Log Koa (Koawin est ): 6.088
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.06E-005
Octanol/air (Koa) model: 3.01E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000745
Mackay model : 0.00165
Octanol/air (Koa) model: 2.4E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 66.4507 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 74.0507 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.932 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.733 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0012 (Junge-Pankow, Mackay avg)
2.4E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 555.5 L/kg (MCI method)
Log Koc: 2.745 (MCI method)
Koc : 264.7 L/kg (Kow method)
Log Koc: 2.423 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.293E+000 L/mol-sec
Kb Half-Life at pH 8: 6.206 days
Kb Half-Life at pH 7: 62.056 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.641 (BCF = 43.72 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1222 days (HL = 0.07548 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.376 (BCF = 23.78)
Log BAF Arnot-Gobas method (upper trophic) = 1.376 (BAF = 23.78)
log Kow used: 2.99 (estimated)
Volatilization from Water:
Henry LC: 1.95E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 47.52 hours (1.98 days)
Half-Life from Model Lake : 646.8 hours (26.95 days)
Removal In Wastewater Treatment:
Total removal: 6.60 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.45 percent
Total to Air: 1.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.154 1.37 1000
Water 24.3 360 1000
Soil 75 720 1000
Sediment 0.522 3.24e+003 0
Persistence Time: 449 hr