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CAS Number: 14882-94-1
SMILES : CC(=O)OC(C)(C)C1Cc2c(O1)cc3c(c2)C=C(C(=O)O3)C(C)(C)C=C
CHEM :
MOL FOR: C21 H24 O5
MOL WT : 356.42
------------------------------ 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) = 5.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 455.20 (Adapted Stein & Brown method)
Melting Pt (deg C): 179.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.04E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.21E-006 (Modified Grain method)
Subcooled liquid VP: 3.65E-007 mm Hg (25 deg C, Mod-Grain method)
: 4.87E-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): 0.2393
log Kow used: 5.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.13366 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.04E-009 atm-m3/mole (4.09E-004 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: 1.772E-008 atm-m3/mole (1.795E-003 Pa-m3/mole)
VP: 9.04E-009 mm Hg (source: MPBPVP)
WS: 0.239 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.12 (KowWin est)
Log Kaw used: -6.782 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.902
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7449
Biowin2 (Non-Linear Model) : 0.9959
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1347 (months )
Biowin4 (Primary Survey Model) : 3.4931 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6697
Biowin6 (MITI Non-Linear Model): 0.3651
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2758
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): 4.87E-005 Pa (3.65E-007 mm Hg)
Log Koa (Koawin est ): 11.902
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0616
Octanol/air (Koa) model: 0.196
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.69
Mackay model : 0.831
Octanol/air (Koa) model: 0.94
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 95.0226 E-12 cm3/molecule-sec
Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.351 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec
Half-Life = 0.504 Days (at 7E11 mol/cm3)
Half-Life = 12.090 Hrs
Fraction sorbed to airborne particulates (phi):
0.761 (Junge-Pankow, Mackay avg)
0.94 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3967 L/kg (MCI method)
Log Koc: 3.598 (MCI method)
Koc : 4807 L/kg (Kow method)
Log Koc: 3.682 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.610E-002 L/mol-sec
Kb Half-Life at pH 8: 174.013 days
Kb Half-Life at pH 7: 4.764 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.047 (BCF = 1113 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9865 days (HL = 0.1032 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.640 (BCF = 43.6)
Log BAF Arnot-Gobas method (upper trophic) = 1.640 (BAF = 43.61)
log Kow used: 5.12 (estimated)
Volatilization from Water:
Henry LC: 4.04E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.736E+005 hours (1.14E+004 days)
Half-Life from Model Lake : 2.985E+006 hours (1.244E+005 days)
Removal In Wastewater Treatment:
Total removal: 81.16 percent
Total biodegradation: 0.70 percent
Total sludge adsorption: 80.46 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 0.0317 2.21 1000
Water 11.1 1.44e+003 1000
Soil 85.7 2.88e+003 1000
Sediment 3.19 1.3e+004 0
Persistence Time: 2.11e+003 hr