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CAS Number: 40520-59-0
SMILES : CC(=C)C(CCC(=CCOc1c2C=CC(=O)Oc2cc(c1)OC)C)O
CHEM :
MOL FOR: C20 H24 O5
MOL WT : 344.41
------------------------------ 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) = 4.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 478.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 187.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.63E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 2.17E-009 (Modified Grain method)
Subcooled liquid VP: 8.16E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.09E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.455
log Kow used: 4.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.1897 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ethers
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.04E-011 atm-m3/mole (1.05E-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: 1.658E-012 atm-m3/mole (1.680E-007 Pa-m3/mole)
VP: 1.63E-011 mm Hg (source: MPBPVP)
WS: 4.46 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.32 (KowWin est)
Log Kaw used: -9.371 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.691
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1803
Biowin2 (Non-Linear Model) : 0.9996
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6220 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8635 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7290
Biowin6 (MITI Non-Linear Model): 0.5765
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6117
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): 1.09E-007 Pa (8.16E-010 mm Hg)
Log Koa (Koawin est ): 13.691
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 27.6
Octanol/air (Koa) model: 12.1
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 367.4326 E-12 cm3/molecule-sec
Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.959 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 46.299999 E-17 cm3/molecule-sec
Half-Life = 0.025 Days (at 7E11 mol/cm3)
Half-Life = 35.642 Min
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 677.3 L/kg (MCI method)
Log Koc: 2.831 (MCI method)
Koc : 890.1 L/kg (Kow method)
Log Koc: 2.949 (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 = 2.260 (BCF = 181.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3408 days (HL = 0.4562 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.250 (BCF = 177.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.250 (BAF = 177.9)
log Kow used: 4.32 (estimated)
Volatilization from Water:
Henry LC: 1.04E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.045E+008 hours (4.353E+006 days)
Half-Life from Model Lake : 1.14E+009 hours (4.749E+007 days)
Removal In Wastewater Treatment:
Total removal: 46.35 percent
Total biodegradation: 0.45 percent
Total sludge adsorption: 45.90 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 0.0128 0.321 1000
Water 17.9 900 1000
Soil 81.4 1.8e+003 1000
Sediment 0.669 8.1e+003 0
Persistence Time: 1.1e+003 hr