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CAS Number: 132998-82-4
SMILES : CC(=CCc1c(ccc(c1O)C(=O)C=Cc2ccc(cc2)O)O)CCC=O
CHEM :
MOL FOR: C22 H22 O5
MOL WT : 366.42
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 4.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 547.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 234.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.28E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1.7E-011 (Modified Grain method)
Subcooled liquid VP: 2.32E-011 mm Hg (25 deg C, Mod-Grain method)
: 3.1E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.379
log Kow used: 4.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 79.054 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Vinyl/Allyl Ketones
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.43E-018 atm-m3/mole (1.45E-013 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: 4.475E-014 atm-m3/mole (4.534E-009 Pa-m3/mole)
VP: 1.28E-013 mm Hg (source: MPBPVP)
WS: 1.38 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.84 (KowWin est)
Log Kaw used: -16.233 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.073
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2667
Biowin2 (Non-Linear Model) : 0.9996
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4836 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5440 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4553
Biowin6 (MITI Non-Linear Model): 0.1900
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1336
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): 3.09E-009 Pa (2.32E-011 mm Hg)
Log Koa (Koawin est ): 21.073
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 970
Octanol/air (Koa) model: 2.9E+008
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 = 333.3942 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 336.0542 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 23.099 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 22.916 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 : 2.044E+004 L/kg (MCI method)
Log Koc: 4.310 (MCI method)
Koc : 1.172E+004 L/kg (Kow method)
Log Koc: 4.069 (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 = 2.275 (BCF = 188.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1667 days (HL = 0.06812 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.469 (BCF = 29.44)
Log BAF Arnot-Gobas method (upper trophic) = 1.469 (BAF = 29.45)
log Kow used: 4.84 (estimated)
Volatilization from Water:
Henry LC: 1.43E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.837E+014 hours (3.266E+013 days)
Half-Life from Model Lake : 8.55E+015 hours (3.562E+014 days)
Removal In Wastewater Treatment:
Total removal: 72.00 percent
Total biodegradation: 0.64 percent
Total sludge adsorption: 71.36 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 5.61e-007 0.345 1000
Water 9.41 900 1000
Soil 79.6 1.8e+003 1000
Sediment 11 8.1e+003 0
Persistence Time: 2.06e+003 hr