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CAS Number: 205115-73-7
SMILES : CC(=C)C(=O)CCC(=CCOc1c2c(cc3c1occ3)C=CC(=O)O2)C
CHEM :
MOL FOR: C21 H20 O5
MOL WT : 352.39
------------------------------ 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) = 4.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 496.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 197.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.23E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 6.97E-008 (Modified Grain method)
Subcooled liquid VP: 3.46E-008 mm Hg (25 deg C, Mod-Grain method)
: 4.62E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.7657
log Kow used: 4.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.060845 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.53E-011 atm-m3/mole (9.66E-006 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: 3.167E-010 atm-m3/mole (3.209E-005 Pa-m3/mole)
VP: 5.23E-010 mm Hg (source: MPBPVP)
WS: 0.766 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.56 (KowWin est)
Log Kaw used: -8.409 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.969
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8927
Biowin2 (Non-Linear Model) : 0.9798
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4800 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6232 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5252
Biowin6 (MITI Non-Linear Model): 0.2289
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0590
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): 4.61E-006 Pa (3.46E-008 mm Hg)
Log Koa (Koawin est ): 12.969
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.65
Octanol/air (Koa) model: 2.29
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.959
Mackay model : 0.981
Octanol/air (Koa) model: 0.995
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 249.1848 E-12 cm3/molecule-sec
Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.515 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 46.237499 E-17 cm3/molecule-sec
Half-Life = 0.025 Days (at 7E11 mol/cm3)
Half-Life = 35.690 Min
Fraction sorbed to airborne particulates (phi):
0.97 (Junge-Pankow, Mackay avg)
0.995 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9686 L/kg (MCI method)
Log Koc: 3.986 (MCI method)
Koc : 4298 L/kg (Kow method)
Log Koc: 3.633 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.675 (BCF = 473.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4806 days (HL = 0.3307 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.132 (BCF = 135.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.132 (BAF = 135.5)
log Kow used: 4.56 (estimated)
Volatilization from Water:
Henry LC: 9.53E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.153E+007 hours (4.805E+005 days)
Half-Life from Model Lake : 1.258E+008 hours (5.242E+006 days)
Removal In Wastewater Treatment:
Total removal: 59.15 percent
Total biodegradation: 0.55 percent
Total sludge adsorption: 58.60 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 0.00919 0.377 1000
Water 13.6 900 1000
Soil 78.8 1.8e+003 1000
Sediment 7.62 8.1e+003 0
Persistence Time: 1.39e+003 hr