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CAS Number: 38458-58-1
SMILES : CC1=CCC(C(=CC2C(C(C1)OC(=O)C(=CCO)CO)C(=C)C(=O)O2)C)OC(=O)C
CHEM :
MOL FOR: C22 H28 O8
MOL WT : 420.46
------------------------------ 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) = 1.82
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 552.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 211.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.33E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 1.77E-012 (Modified Grain method)
Subcooled liquid VP: 1.28E-012 mm Hg (25 deg C, Mod-Grain method)
: 1.7E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 63.45
log Kow used: 1.82 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 907.76 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Acrylates
Esters
Vinyl/Allyl Alcohols
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.07E-015 atm-m3/mole (5.13E-010 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: 1.160E-016 atm-m3/mole (1.175E-011 Pa-m3/mole)
VP: 1.33E-014 mm Hg (source: MPBPVP)
WS: 63.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.82 (KowWin est)
Log Kaw used: -12.683 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.503
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3874
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0106 (weeks )
Biowin4 (Primary Survey Model) : 4.1869 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0350
Biowin6 (MITI Non-Linear Model): 0.6790
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9806
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-010 Pa (1.28E-012 mm Hg)
Log Koa (Koawin est ): 14.503
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.76E+004
Octanol/air (Koa) model: 78.2
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 = 244.4706 E-12 cm3/molecule-sec
Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.525 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):
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 : 572.1 L/kg (MCI method)
Log Koc: 2.757 (MCI method)
Koc : 9.5 L/kg (Kow method)
Log Koc: 0.978 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.087E-002 L/mol-sec
Kb Half-Life at pH 8: 88.281 days
Kb Half-Life at pH 7: 2.417 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.869 (BCF = 7.403 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.2914 days (HL = 0.005113 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.281 (BCF = 1.908)
Log BAF Arnot-Gobas method (upper trophic) = 0.281 (BAF = 1.908)
log Kow used: 1.82 (estimated)
Volatilization from Water:
Henry LC: 5.07E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.368E+011 hours (9.866E+009 days)
Half-Life from Model Lake : 2.583E+012 hours (1.076E+011 days)
Removal In Wastewater Treatment:
Total removal: 2.11 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.02 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 0.0184 0.228 1000
Water 23.3 360 1000
Soil 76.2 720 1000
Sediment 0.512 3.24e+003 0
Persistence Time: 506 hr