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CAS Number: 1617-19-2
SMILES : O=C(OCC)CC(=C)C
CHEM :
MOL FOR: C7 H12 O2
MOL WT : 128.17
------------------------------ 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) = 2.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 140.63 (Adapted Stein & Brown method)
Melting Pt (deg C): -54.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.18 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 824 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1104
log Kow used: 2.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2358.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.79E-004 atm-m3/mole (4.85E+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: 9.440E-004 atm-m3/mole (9.566E+001 Pa-m3/mole)
VP: 6.18 mm Hg (source: MPBPVP)
WS: 1.1E+003 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: -1.708 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.968
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8607
Biowin2 (Non-Linear Model) : 0.9949
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0561 (weeks )
Biowin4 (Primary Survey Model) : 3.8918 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7866
Biowin6 (MITI Non-Linear Model): 0.9026
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7537
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): 757 Pa (5.68 mm Hg)
Log Koa (Koawin est ): 3.968
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.96E-009
Octanol/air (Koa) model: 2.28E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.43E-007
Mackay model : 3.17E-007
Octanol/air (Koa) model: 1.82E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 53.4872 E-12 cm3/molecule-sec
Half-Life = 0.200 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.400 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):
2.3E-007 (Junge-Pankow, Mackay avg)
1.82E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 29.75 L/kg (MCI method)
Log Koc: 1.473 (MCI method)
Koc : 128.7 L/kg (Kow method)
Log Koc: 2.110 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.967E-001 L/mol-sec
Kb Half-Life at pH 8: 40.783 days
Kb Half-Life at pH 7: 1.117 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.156 (BCF = 14.33 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1962 days (HL = 0.06365 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.004 (BCF = 10.09)
Log BAF Arnot-Gobas method (upper trophic) = 1.004 (BAF = 10.09)
log Kow used: 2.26 (estimated)
Volatilization from Water:
Henry LC: 0.000479 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.539 hours
Half-Life from Model Lake : 122.6 hours (5.109 days)
Removal In Wastewater Treatment:
Total removal: 19.60 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 2.15 percent
Total to Air: 17.37 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.93 3.97 1000
Water 41.9 360 1000
Soil 56 720 1000
Sediment 0.129 3.24e+003 0
Persistence Time: 187 hr