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CAS Number: 769122-28-3
SMILES : O=C(OCC)OC(c1cc(OC)cc(OC)c1)C(=O)c2ccccc2
CHEM :
MOL FOR: C19 H20 O6
MOL WT : 344.37
------------------------------ 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) = 3.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 438.83 (Adapted Stein & Brown method)
Melting Pt (deg C): 148.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.2E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 6.93E-006 (Modified Grain method)
Subcooled liquid VP: 9.29E-007 mm Hg (25 deg C, Mod-Grain method)
: 0.000124 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.015
log Kow used: 3.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.7258 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Benzyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.19E-010 atm-m3/mole (2.22E-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: 2.614E-009 atm-m3/mole (2.648E-004 Pa-m3/mole)
VP: 5.2E-008 mm Hg (source: MPBPVP)
WS: 9.02 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.36 (KowWin est)
Log Kaw used: -8.048 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.408
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9823
Biowin2 (Non-Linear Model) : 0.9813
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3215 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4878 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3025
Biowin6 (MITI Non-Linear Model): 0.0975
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0753
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): 0.000124 Pa (9.29E-007 mm Hg)
Log Koa (Koawin est ): 11.408
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0242
Octanol/air (Koa) model: 0.0628
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.467
Mackay model : 0.66
Octanol/air (Koa) model: 0.834
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 205.6489 E-12 cm3/molecule-sec
Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.624 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.563 (Junge-Pankow, Mackay avg)
0.834 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 641.1 L/kg (MCI method)
Log Koc: 2.807 (MCI method)
Koc : 727.4 L/kg (Kow method)
Log Koc: 2.862 (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 = 1.300 (BCF = 19.96 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7368 days (HL = 0.1833 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.766 (BCF = 58.36)
Log BAF Arnot-Gobas method (upper trophic) = 1.766 (BAF = 58.36)
log Kow used: 3.36 (estimated)
Volatilization from Water:
Henry LC: 2.19E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.961E+006 hours (2.067E+005 days)
Half-Life from Model Lake : 5.412E+007 hours (2.255E+006 days)
Removal In Wastewater Treatment:
Total removal: 10.22 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 10.06 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 0.00318 1.25 1000
Water 12.6 900 1000
Soil 87 1.8e+003 1000
Sediment 0.446 8.1e+003 0
Persistence Time: 1.74e+003 hr