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CAS Number: 209860-87-7
SMILES : CC(C)OC(=O)CCCC=CCC1C(CC(C1C=CC(COc2ccccc2)(F)F)O)O
CHEM :
MOL FOR: C25 H34 F2 O5
MOL WT : 452.54
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 6.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 509.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 204.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.79E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 5.06E-011 (Modified Grain method)
Subcooled liquid VP: 3.01E-011 mm Hg (25 deg C, Mod-Grain method)
: 4.01E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.003928
log Kow used: 6.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.034251 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.27E-010 atm-m3/mole (1.29E-005 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: 5.745E-011 atm-m3/mole (5.821E-006 Pa-m3/mole)
VP: 3.79E-013 mm Hg (source: MPBPVP)
WS: 0.00393 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.51 (KowWin est)
Log Kaw used: -8.285 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.795
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0998
Biowin2 (Non-Linear Model) : 0.9946
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4110 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6113 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6620
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4069
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): 4.01E-009 Pa (3.01E-011 mm Hg)
Log Koa (Koawin est ): 14.795
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 748
Octanol/air (Koa) model: 153
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 146.8981 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 160.2741 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.874 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.801 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.568750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 21.137501 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.027 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.301 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7931 L/kg (MCI method)
Log Koc: 3.899 (MCI method)
Koc : 4936 L/kg (Kow method)
Log Koc: 3.693 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.141E-002 L/mol-sec
Kb Half-Life at pH 8: 1.026 years
Kb Half-Life at pH 7: 10.259 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.965 (BCF = 9224 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1323 days (HL = 0.7374 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.266 (BCF = 184.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.303 (BAF = 200.8)
log Kow used: 6.51 (estimated)
Volatilization from Water:
Henry LC: 1.27E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.807E+006 hours (4.086E+005 days)
Half-Life from Model Lake : 1.07E+008 hours (4.458E+006 days)
Removal In Wastewater Treatment:
Total removal: 93.45 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.67 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0371 0.938 1000
Water 16.1 900 1000
Soil 77.5 1.8e+003 1000
Sediment 6.38 8.1e+003 0
Persistence Time: 1.15e+003 hr