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CAS Number: 31824-11-0
SMILES : CC=C(C)C(=O)OC1CC(=CCC(C(=CC2C1C(=C)C(=O)O2)C)O)C
CHEM :
MOL FOR: C20 H26 O5
MOL WT : 346.43
------------------------------ 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) = 3.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 472.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 180.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.05E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 4.07E-009 (Modified Grain method)
Subcooled liquid VP: 1.28E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.71E-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): 29.59
log Kow used: 3.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 28.16 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Acrylates
Methacrylates
Vinyl/Allyl Alcohols
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.82E-011 atm-m3/mole (5.90E-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: 4.698E-013 atm-m3/mole (4.761E-008 Pa-m3/mole)
VP: 3.05E-011 mm Hg (source: MPBPVP)
WS: 29.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.34 (KowWin est)
Log Kaw used: -8.624 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.964
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0897
Biowin2 (Non-Linear Model) : 0.9994
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8740 (weeks )
Biowin4 (Primary Survey Model) : 3.9353 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6519
Biowin6 (MITI Non-Linear Model): 0.1973
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5444
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.71E-007 Pa (1.28E-009 mm Hg)
Log Koa (Koawin est ): 11.964
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 17.6
Octanol/air (Koa) model: 0.226
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 0.948
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 242.5563 E-12 cm3/molecule-sec
Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.529 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 94.531250 E-17 cm3/molecule-sec
Half-Life = 0.012 Days (at 7E11 mol/cm3)
Half-Life = 17.457 Min
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
0.948 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 642.2 L/kg (MCI method)
Log Koc: 2.808 (MCI method)
Koc : 169.8 L/kg (Kow method)
Log Koc: 2.230 (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 = 1.871 (BCF = 74.28 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6162 days (HL = 0.242 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.847 (BCF = 70.31)
Log BAF Arnot-Gobas method (upper trophic) = 1.847 (BAF = 70.32)
log Kow used: 3.34 (estimated)
Volatilization from Water:
Henry LC: 5.82E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.872E+007 hours (7.802E+005 days)
Half-Life from Model Lake : 2.043E+008 hours (8.511E+006 days)
Removal In Wastewater Treatment:
Total removal: 9.87 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 9.72 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 0.0228 0.228 1000
Water 24.8 360 1000
Soil 74.6 720 1000
Sediment 0.601 3.24e+003 0
Persistence Time: 467 hr