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CAS Number: 63529-14-6
SMILES : CC=C(C)C(=O)OC1CC(=CCC(=O)C(=CC2C1C(=C)C(=O)O2)C)C
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) = 3.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 468.83 (Adapted Stein & Brown method)
Melting Pt (deg C): 183.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.71E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 4.95E-007 (Modified Grain method)
Subcooled liquid VP: 1.67E-007 mm Hg (25 deg C, Mod-Grain method)
: 2.22E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 14.57
log Kow used: 3.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.053 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Acrylates
Methacrylates
Vinyl/Allyl Ketones
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.24E-010 atm-m3/mole (3.28E-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: 1.154E-010 atm-m3/mole (1.169E-005 Pa-m3/mole)
VP: 3.71E-009 mm Hg (source: MPBPVP)
WS: 14.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.12 (KowWin est)
Log Kaw used: -7.878 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.998
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9388
Biowin2 (Non-Linear Model) : 0.9971
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6960 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7865 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6021
Biowin6 (MITI Non-Linear Model): 0.2000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0197
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): 2.23E-005 Pa (1.67E-007 mm Hg)
Log Koa (Koawin est ): 10.998
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.135
Octanol/air (Koa) model: 0.0244
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.83
Mackay model : 0.915
Octanol/air (Koa) model: 0.662
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 224.9262 E-12 cm3/molecule-sec
Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.571 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 58.924999 E-17 cm3/molecule-sec
Half-Life = 0.019 Days (at 7E11 mol/cm3)
Half-Life = 28.006 Min
Fraction sorbed to airborne particulates (phi):
0.872 (Junge-Pankow, Mackay avg)
0.662 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 992.1 L/kg (MCI method)
Log Koc: 2.997 (MCI method)
Koc : 519.1 L/kg (Kow method)
Log Koc: 2.715 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.537E-005 L/mol-sec
Kb Half-Life at pH 8: 484.052 years
Kb Half-Life at pH 7: 4840.518 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.724 (BCF = 52.95 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8106 days (HL = 0.1547 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.639 (BCF = 43.57)
Log BAF Arnot-Gobas method (upper trophic) = 1.639 (BAF = 43.57)
log Kow used: 3.12 (estimated)
Volatilization from Water:
Henry LC: 3.24E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.354E+006 hours (1.397E+005 days)
Half-Life from Model Lake : 3.658E+007 hours (1.524E+006 days)
Removal In Wastewater Treatment:
Total removal: 6.85 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.72 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 0.00819 0.331 1000
Water 15.4 900 1000
Soil 83.8 1.8e+003 1000
Sediment 0.847 8.1e+003 0
Persistence Time: 1.3e+003 hr