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CAS Number: 265659-35-6
SMILES : CC(=CCc1c(cc(c(c1O)C(=O)C=Cc2ccc(cc2)O)O)OC)C
CHEM :
MOL FOR: C21 H22 O5
MOL WT : 354.41
------------------------------ 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) = 6.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 518.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 221.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.35E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.79E-010 (Modified Grain method)
Subcooled liquid VP: 1.68E-010 mm Hg (25 deg C, Mod-Grain method)
: 2.24E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1113
log Kow used: 6.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 15.942 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.71E-014 atm-m3/mole (8.82E-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: 5.656E-012 atm-m3/mole (5.731E-007 Pa-m3/mole)
VP: 1.35E-012 mm Hg (source: MPBPVP)
WS: 0.111 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.20 (KowWin est)
Log Kaw used: -11.448 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.648
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1197
Biowin2 (Non-Linear Model) : 0.9558
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4297 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4419 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1686
Biowin6 (MITI Non-Linear Model): 0.0303
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1938
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): 2.24E-008 Pa (1.68E-010 mm Hg)
Log Koa (Koawin est ): 17.648
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 134
Octanol/air (Koa) model: 1.09E+005
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 = 309.0956 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 311.7556 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 24.915 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 24.702 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.049999 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 45.099998 E-17 cm3/molecule-sec [Trans-]
Half-Life = 37.463 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 36.591 Min (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
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 : 8.487E+004 L/kg (MCI method)
Log Koc: 4.929 (MCI method)
Koc : 1.278E+005 L/kg (Kow method)
Log Koc: 5.107 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.176 (BCF = 1499 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8567 days (HL = 0.1391 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.654 (BCF = 45.07)
Log BAF Arnot-Gobas method (upper trophic) = 1.655 (BAF = 45.15)
log Kow used: 6.20 (estimated)
Volatilization from Water:
Henry LC: 8.71E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.265E+010 hours (5.273E+008 days)
Half-Life from Model Lake : 1.381E+011 hours (5.752E+009 days)
Removal In Wastewater Treatment:
Total removal: 92.84 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.07 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 0.00267 0.356 1000
Water 7.27 900 1000
Soil 62.2 1.8e+003 1000
Sediment 30.5 8.1e+003 0
Persistence Time: 2.21e+003 hr