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CAS Number: 84642-55-7
SMILES : CC(C(=O)C)OC(=O)Cc1ccccc1
CHEM :
MOL FOR: C12 H14 O3
MOL WT : 206.24
------------------------------ 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) = 1.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 290.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 55.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00168 (Modified Grain method)
VP (Pa, 25 deg C) : 0.223 (Modified Grain method)
Subcooled liquid VP: 0.00323 mm Hg (25 deg C, Mod-Grain method)
: 0.43 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 911.7
log Kow used: 1.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1856.3 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.95E-008 atm-m3/mole (9.07E-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: 5.001E-007 atm-m3/mole (5.067E-002 Pa-m3/mole)
VP: 0.00168 mm Hg (source: MPBPVP)
WS: 912 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.93 (KowWin est)
Log Kaw used: -5.437 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.367
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0131
Biowin2 (Non-Linear Model) : 0.9977
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8083 (weeks )
Biowin4 (Primary Survey Model) : 3.6933 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4956
Biowin6 (MITI Non-Linear Model): 0.5662
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): 0.431 Pa (0.00323 mm Hg)
Log Koa (Koawin est ): 7.367
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.97E-006
Octanol/air (Koa) model: 5.71E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000252
Mackay model : 0.000557
Octanol/air (Koa) model: 0.000457
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.4841 E-12 cm3/molecule-sec
Half-Life = 1.650 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.795 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000404 (Junge-Pankow, Mackay avg)
0.000457 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 74.3 L/kg (MCI method)
Log Koc: 1.871 (MCI method)
Koc : 132.6 L/kg (Kow method)
Log Koc: 2.123 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.523E-001 L/mol-sec
Kb Half-Life at pH 8: 52.684 days
Kb Half-Life at pH 7: 1.442 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.941 (BCF = 8.731 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9716 days (HL = 0.01068 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.415 (BCF = 2.603)
Log BAF Arnot-Gobas method (upper trophic) = 0.415 (BAF = 2.603)
log Kow used: 1.93 (estimated)
Volatilization from Water:
Henry LC: 8.95E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9396 hours (391.5 days)
Half-Life from Model Lake : 1.026E+005 hours (4276 days)
Removal In Wastewater Treatment:
Total removal: 2.19 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.09 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.01 39.6 1000
Water 23.5 360 1000
Soil 75.4 720 1000
Sediment 0.114 3.24e+003 0
Persistence Time: 592 hr