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CAS Number: 20279-47-4
SMILES : CC(=O)C(=O)OCCc1ccccc1
CHEM :
MOL FOR: C11 H12 O3
MOL WT : 192.22
------------------------------ 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) = 1.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 284.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 55.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00231 (Modified Grain method)
VP (Pa, 25 deg C) : 0.308 (Modified Grain method)
Subcooled liquid VP: 0.00446 mm Hg (25 deg C, Mod-Grain method)
: 0.594 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4167
log Kow used: 1.24 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 517.26 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.48E-008 atm-m3/mole (7.58E-003 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: 1.402E-007 atm-m3/mole (1.421E-002 Pa-m3/mole)
VP: 0.00231 mm Hg (source: MPBPVP)
WS: 4.17E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.24 (KowWin est)
Log Kaw used: -5.515 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.755
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0130
Biowin2 (Non-Linear Model) : 0.9988
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8618 (weeks )
Biowin4 (Primary Survey Model) : 3.7357 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5193
Biowin6 (MITI Non-Linear Model): 0.5861
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5736
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.595 Pa (0.00446 mm Hg)
Log Koa (Koawin est ): 6.755
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.04E-006
Octanol/air (Koa) model: 1.4E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000182
Mackay model : 0.000403
Octanol/air (Koa) model: 0.000112
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.9340 E-12 cm3/molecule-sec
Half-Life = 1.348 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.177 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000293 (Junge-Pankow, Mackay avg)
0.000112 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 14.2 L/kg (Kow method)
Log Koc: 1.152 (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 = 0.486 (BCF = 3.065 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9970 days (HL = 0.01007 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.137 (BCF = 1.37)
Log BAF Arnot-Gobas method (upper trophic) = 0.137 (BAF = 1.37)
log Kow used: 1.24 (estimated)
Volatilization from Water:
Henry LC: 7.48E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.085E+004 hours (452.2 days)
Half-Life from Model Lake : 1.185E+005 hours (4938 days)
Removal In Wastewater Treatment:
Total removal: 1.92 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.82 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 1.03 32.4 1000
Water 33.7 360 1000
Soil 65.2 720 1000
Sediment 0.0759 3.24e+003 0
Persistence Time: 516 hr