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CAS Number: 96682-10-9
SMILES : O=C(Oc1ccc(cc1)C(=O)OCc2ccccc2)c3ccccc3
CHEM :
MOL FOR: C21 H16 O4
MOL WT : 332.36
------------------------------ 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) = 4.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 425.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 108.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.06E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 4.08E-005 (Modified Grain method)
Subcooled liquid VP: 2.02E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000269 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.9549
log Kow used: 4.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.593 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.67E-009 atm-m3/mole (6.76E-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: 1.401E-007 atm-m3/mole (1.420E-002 Pa-m3/mole)
VP: 3.06E-007 mm Hg (source: MPBPVP)
WS: 0.955 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.59 (KowWin est)
Log Kaw used: -6.564 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.154
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1939
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7891 (weeks )
Biowin4 (Primary Survey Model) : 3.8359 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4702
Biowin6 (MITI Non-Linear Model): 0.3499
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2728
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): 0.000269 Pa (2.02E-006 mm Hg)
Log Koa (Koawin est ): 11.154
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0111
Octanol/air (Koa) model: 0.035
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.287
Mackay model : 0.471
Octanol/air (Koa) model: 0.737
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.7670 E-12 cm3/molecule-sec
Half-Life = 1.220 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.640 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.379 (Junge-Pankow, Mackay avg)
0.737 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.379E+004 L/kg (MCI method)
Log Koc: 4.376 (MCI method)
Koc : 2152 L/kg (Kow method)
Log Koc: 3.333 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.380E+000 L/mol-sec
Kb Half-Life at pH 8: 5.812 days
Kb Half-Life at pH 7: 58.124 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.694 (BCF = 494.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5971 days (HL = 0.02528 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.100 (BCF = 12.59)
Log BAF Arnot-Gobas method (upper trophic) = 1.100 (BAF = 12.59)
log Kow used: 4.59 (estimated)
Volatilization from Water:
Henry LC: 6.67E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.6E+005 hours (6668 days)
Half-Life from Model Lake : 1.746E+006 hours (7.275E+004 days)
Removal In Wastewater Treatment:
Total removal: 60.67 percent
Total biodegradation: 0.56 percent
Total sludge adsorption: 60.11 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 0.135 29.3 1000
Water 14.3 360 1000
Soil 75.7 720 1000
Sediment 9.81 3.24e+003 0
Persistence Time: 822 hr