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CAS Number: 21499-17-2
SMILES : CC(=CCOc1cc2c(cc1)C=CC(=O)O2)CCC3C(O3)(C)C
CHEM :
MOL FOR: C19 H22 O4
MOL WT : 314.38
------------------------------ 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) = 4.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 433.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 165.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.36E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 5.82E-006 (Modified Grain method)
Subcooled liquid VP: 1.23E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000164 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.145
log Kow used: 4.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.0676 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Esters
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.72E-009 atm-m3/mole (6.81E-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: 8.408E-009 atm-m3/mole (8.520E-004 Pa-m3/mole)
VP: 4.36E-008 mm Hg (source: MPBPVP)
WS: 2.15 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.30 (KowWin est)
Log Kaw used: -6.561 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.861
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3727
Biowin2 (Non-Linear Model) : 0.4304
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3657 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5371 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5900
Biowin6 (MITI Non-Linear Model): 0.3044
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0337
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): 0.000164 Pa (1.23E-006 mm Hg)
Log Koa (Koawin est ): 10.861
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0183
Octanol/air (Koa) model: 0.0178
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.398
Mackay model : 0.594
Octanol/air (Koa) model: 0.588
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 129.3969 E-12 cm3/molecule-sec
Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.992 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 45.099998 E-17 cm3/molecule-sec
Half-Life = 0.025 Days (at 7E11 mol/cm3)
Half-Life = 36.591 Min
Fraction sorbed to airborne particulates (phi):
0.496 (Junge-Pankow, Mackay avg)
0.588 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2844 L/kg (MCI method)
Log Koc: 3.454 (MCI method)
Koc : 1597 L/kg (Kow method)
Log Koc: 3.203 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 1.447E+000 L/mol-sec
Ka Half-Life at pH 7: 55.430 days
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.505 (BCF = 319.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1869 days (HL = 0.6502 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.386 (BCF = 243.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.386 (BAF = 243.3)
log Kow used: 4.30 (estimated)
Volatilization from Water:
Henry LC: 6.72E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.545E+005 hours (6437 days)
Half-Life from Model Lake : 1.685E+006 hours (7.023E+004 days)
Removal In Wastewater Treatment:
Total removal: 45.27 percent
Total biodegradation: 0.44 percent
Total sludge adsorption: 44.83 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 0.0166 0.466 1000
Water 16.2 900 1000
Soil 81.1 1.8e+003 1000
Sediment 2.63 8.1e+003 0
Persistence Time: 1.18e+003 hr