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CAS Number: 3211-63-0
SMILES : CC1=C(C(=O)c2c(O1)cc(cc2)OC(=O)C)c3ccccc3
CHEM :
MOL FOR: C18 H14 O4
MOL WT : 294.31
------------------------------ 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) = 3.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 419.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 160.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.1E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.46E-005 (Modified Grain method)
Subcooled liquid VP: 2.73E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000364 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 10.08
log Kow used: 3.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.3423 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.81E-010 atm-m3/mole (6.90E-005 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: 4.226E-009 atm-m3/mole (4.282E-004 Pa-m3/mole)
VP: 1.1E-007 mm Hg (source: MPBPVP)
WS: 10.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.65 (KowWin est)
Log Kaw used: -7.555 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.205
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0484
Biowin2 (Non-Linear Model) : 0.9985
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6304 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7119 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5598
Biowin6 (MITI Non-Linear Model): 0.4089
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0897
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): 0.000364 Pa (2.73E-006 mm Hg)
Log Koa (Koawin est ): 11.205
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00824
Octanol/air (Koa) model: 0.0394
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.229
Mackay model : 0.397
Octanol/air (Koa) model: 0.759
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 60.7285 E-12 cm3/molecule-sec
Half-Life = 0.176 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.114 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 68.250000 E-17 cm3/molecule-sec
Half-Life = 0.017 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Min
Fraction sorbed to airborne particulates (phi):
0.313 (Junge-Pankow, Mackay avg)
0.759 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 997.5 L/kg (MCI method)
Log Koc: 2.999 (MCI method)
Koc : 1349 L/kg (Kow method)
Log Koc: 3.130 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 7.135E+000 L/mol-sec
Kb Half-Life at pH 8: 1.124 days
Kb Half-Life at pH 7: 11.243 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.492 (BCF = 31.02 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5192 days (HL = 0.3026 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.003 (BCF = 100.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.003 (BAF = 100.7)
log Kow used: 3.65 (estimated)
Volatilization from Water:
Henry LC: 6.81E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.475E+006 hours (6.146E+004 days)
Half-Life from Model Lake : 1.609E+007 hours (6.704E+005 days)
Removal In Wastewater Treatment:
Total removal: 16.92 percent
Total biodegradation: 0.21 percent
Total sludge adsorption: 16.70 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 0.00491 0.368 1000
Water 13.7 900 1000
Soil 85.5 1.8e+003 1000
Sediment 0.76 8.1e+003 0
Persistence Time: 1.5e+003 hr