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CAS Number:
SMILES : CC(=O)Oc1ccc(cc1)C(CC=C)OC(=O)C
CHEM :
MOL FOR: C14 H16 O4
MOL WT : 248.28
------------------------------ 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) = 2.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 302.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 7.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00174 (Modified Grain method)
VP (Pa, 25 deg C) : 0.232 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 74.43
log Kow used: 2.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 66.181 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.97E-007 atm-m3/mole (3.01E-002 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: 7.637E-006 atm-m3/mole (7.738E-001 Pa-m3/mole)
VP: 0.00174 mm Hg (source: MPBPVP)
WS: 74.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.94 (KowWin est)
Log Kaw used: -4.916 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.856
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9777
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9309 (weeks )
Biowin4 (Primary Survey Model) : 3.9474 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7529
Biowin6 (MITI Non-Linear Model): 0.8245
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4774
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): 0.232 Pa (0.00174 mm Hg)
Log Koa (Koawin est ): 7.856
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.29E-005
Octanol/air (Koa) model: 1.76E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000467
Mackay model : 0.00103
Octanol/air (Koa) model: 0.00141
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 34.7489 E-12 cm3/molecule-sec
Half-Life = 0.308 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.694 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.00075 (Junge-Pankow, Mackay avg)
0.00141 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 281.5 L/kg (MCI method)
Log Koc: 2.449 (MCI method)
Koc : 263.1 L/kg (Kow method)
Log Koc: 2.420 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.485E+000 L/mol-sec
Kb Half-Life at pH 8: 5.401 days
Kb Half-Life at pH 7: 54.010 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.608 (BCF = 40.51 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8051 days (HL = 0.01566 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.816 (BCF = 6.543)
Log BAF Arnot-Gobas method (upper trophic) = 0.816 (BAF = 6.543)
log Kow used: 2.94 (estimated)
Volatilization from Water:
Henry LC: 2.97E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3108 hours (129.5 days)
Half-Life from Model Lake : 3.404E+004 hours (1418 days)
Removal In Wastewater Treatment:
Total removal: 5.23 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.09 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.494 5.59 1000
Water 25.1 360 1000
Soil 74.1 720 1000
Sediment 0.311 3.24e+003 0
Persistence Time: 474 hr