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CAS Number: 15848-49-4
SMILES : CCOC(=O)CC1CCC=C1
CHEM :
MOL FOR: C9 H14 O2
MOL WT : 154.21
------------------------------ 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) = 2.92
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 200.57 (Adapted Stein & Brown method)
Melting Pt (deg C): -12.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.351 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 46.7 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 233.8
log Kow used: 2.92 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 499.32 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.72E-004 atm-m3/mole (3.77E+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: 3.046E-004 atm-m3/mole (3.087E+001 Pa-m3/mole)
VP: 0.351 mm Hg (source: MPBPVP)
WS: 234 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.92 (KowWin est)
Log Kaw used: -1.818 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.738
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8483
Biowin2 (Non-Linear Model) : 0.9926
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9986 (weeks )
Biowin4 (Primary Survey Model) : 3.8542 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7606
Biowin6 (MITI Non-Linear Model): 0.8580
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6327
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): 42.8 Pa (0.321 mm Hg)
Log Koa (Koawin est ): 4.738
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.01E-008
Octanol/air (Koa) model: 1.34E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.53E-006
Mackay model : 5.61E-006
Octanol/air (Koa) model: 1.07E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 61.9358 E-12 cm3/molecule-sec
Half-Life = 0.173 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.072 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec
Half-Life = 0.057 Days (at 7E11 mol/cm3)
Half-Life = 1.375 Hrs
Fraction sorbed to airborne particulates (phi):
4.07E-006 (Junge-Pankow, Mackay avg)
1.07E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 120 L/kg (MCI method)
Log Koc: 2.079 (MCI method)
Koc : 298.3 L/kg (Kow method)
Log Koc: 2.475 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.685E-002 L/mol-sec
Kb Half-Life at pH 8: 1.303 years
Kb Half-Life at pH 7: 13.034 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.593 (BCF = 39.16 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0997 days (HL = 0.07949 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.371 (BCF = 23.49)
Log BAF Arnot-Gobas method (upper trophic) = 1.371 (BAF = 23.49)
log Kow used: 2.92 (estimated)
Volatilization from Water:
Henry LC: 0.000372 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.222 hours
Half-Life from Model Lake : 139.3 hours (5.803 days)
Removal In Wastewater Treatment:
Total removal: 18.59 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.53 percent
Total to Air: 13.95 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.276 1.03 1000
Water 26.5 360 1000
Soil 73 720 1000
Sediment 0.175 3.24e+003 0
Persistence Time: 298 hr