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CAS Num: 093805-72-2
SMILES : O1C(CC)=C(OC(=O)CCC)C(=O)C=C1
CHEM :
MOL FOR: C11 H14 O4
MOL WT : 210.23
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 309.78 (Adapted Stein & Brown method)
Melting Pt (deg C): 83.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00032 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0427 (Modified Grain method)
Subcooled liquid VP: 0.00116 mm Hg (25 deg C, Mod-Grain method)
: 0.155 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 454.5
log Kow used: 2.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6616 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.65E-006 atm-m3/mole (1.68E-001 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: 1.948E-007 atm-m3/mole (1.973E-002 Pa-m3/mole)
VP: 0.00032 mm Hg (source: MPBPVP)
WS: 455 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.26 (KowWin est)
Log Kaw used: -4.171 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.431
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4811
Biowin2 (Non-Linear Model) : 0.5549
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8436 (weeks )
Biowin4 (Primary Survey Model) : 3.7414 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7111
Biowin6 (MITI Non-Linear Model): 0.7337
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1306
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): 0.155 Pa (0.00116 mm Hg)
Log Koa (Koawin est ): 6.431
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.94E-005
Octanol/air (Koa) model: 6.62E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0007
Mackay model : 0.00155
Octanol/air (Koa) model: 5.3E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 52.5535 E-12 cm3/molecule-sec
Half-Life = 0.204 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.442 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec
Half-Life = 0.873 Days (at 7E11 mol/cm3)
Half-Life = 20.955 Hrs
Fraction sorbed to airborne particulates (phi):
0.00112 (Junge-Pankow, Mackay avg)
5.3E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 11.16 L/kg (MCI method)
Log Koc: 1.048 (MCI method)
Koc : 163.9 L/kg (Kow method)
Log Koc: 2.215 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.128E-002 L/mol-sec
Kb Half-Life at pH 8: 98.692 days
Kb Half-Life at pH 7: 2.702 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.159 (BCF = 14.41 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5847 days (HL = 0.02602 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.789 (BCF = 6.146)
Log BAF Arnot-Gobas method (upper trophic) = 0.789 (BAF = 6.146)
log Kow used: 2.26 (estimated)
Volatilization from Water:
Henry LC: 1.65E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 516 hours (21.5 days)
Half-Life from Model Lake : 5750 hours (239.6 days)
Removal In Wastewater Treatment:
Total removal: 2.66 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.47 percent
Total to Air: 0.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.511 3.96 1000
Water 39.4 360 1000
Soil 60 720 1000
Sediment 0.0906 3.24e+003 0
Persistence Time: 374 hr