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CAS Number: 73522-63-1
SMILES : CC=C(C)C(=O)OC1CC2(C(O2)CC(C(=CC3C1C(=C)C(=O)O3)C)O)C
CHEM :
MOL FOR: C20 H26 O6
MOL WT : 362.43
------------------------------ 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) = 1.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 477.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 187.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.88E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 2.51E-009 (Modified Grain method)
Subcooled liquid VP: 9.34E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.25E-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): 367.6
log Kow used: 1.95 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 232.9 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Acrylates
Epoxides, mono
Methacrylates
Vinyl/Allyl Alcohols
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.89E-014 atm-m3/mole (6.98E-009 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: 2.439E-014 atm-m3/mole (2.471E-009 Pa-m3/mole)
VP: 1.88E-011 mm Hg (source: MPBPVP)
WS: 368 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.95 (KowWin est)
Log Kaw used: -11.550 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.500
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5508
Biowin2 (Non-Linear Model) : 0.8794
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6179 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7490 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6797
Biowin6 (MITI Non-Linear Model): 0.1504
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0659
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): 1.25E-007 Pa (9.34E-010 mm Hg)
Log Koa (Koawin est ): 13.500
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 24.1
Octanol/air (Koa) model: 7.76
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 0.999
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 160.1515 E-12 cm3/molecule-sec
Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.801 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 51.531250 E-17 cm3/molecule-sec
Half-Life = 0.022 Days (at 7E11 mol/cm3)
Half-Life = 32.024 Min
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 142.6 L/kg (MCI method)
Log Koc: 2.154 (MCI method)
Koc : 23.47 L/kg (Kow method)
Log Koc: 1.370 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.790E-005 L/mol-sec
Kb Half-Life at pH 8: 379.308 years
Kb Half-Life at pH 7: 3793.079 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Total Ka (acid-catalyzed) at 25 deg C : 2.416E+000 L/mol-sec
Ka Half-Life at pH 7: 33.203 days
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.951 (BCF = 8.924 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4938 days (HL = 0.03208 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.674 (BCF = 4.717)
Log BAF Arnot-Gobas method (upper trophic) = 0.674 (BAF = 4.717)
log Kow used: 1.95 (estimated)
Volatilization from Water:
Henry LC: 6.89E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.618E+010 hours (6.741E+008 days)
Half-Life from Model Lake : 1.765E+011 hours (7.353E+009 days)
Removal In Wastewater Treatment:
Total removal: 2.20 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.11 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 0.000652 0.4 1000
Water 15.9 900 1000
Soil 84 1.8e+003 1000
Sediment 0.14 8.1e+003 0
Persistence Time: 1.62e+003 hr