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CAS Number: 22104-69-4
SMILES : CCCCC=CC(=O)OC
CHEM :
MOL FOR: C8 H14 O2
MOL WT : 142.20
------------------------------ 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) = 2.61
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 176.55 (Adapted Stein & Brown method)
Melting Pt (deg C): -33.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.14 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 152 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 480.5
log Kow used: 2.61 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 988.69 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.39E-004 atm-m3/mole (3.44E+001 Pa-m3/mole)
Group Method: 1.54E-004 atm-m3/mole (1.56E+001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.439E-004 atm-m3/mole (4.498E+001 Pa-m3/mole)
VP: 1.14 mm Hg (source: MPBPVP)
WS: 481 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.61 (KowWin est)
Log Kaw used: -1.858 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.468
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9625
Biowin2 (Non-Linear Model) : 0.9990
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3235 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1406 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7943
Biowin6 (MITI Non-Linear Model): 0.9047
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4620
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): 139 Pa (1.04 mm Hg)
Log Koa (Koawin est ): 4.468
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.16E-008
Octanol/air (Koa) model: 7.21E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.81E-007
Mackay model : 1.73E-006
Octanol/air (Koa) model: 5.77E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.8356 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 26.4956 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 5.385 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 4.844 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
1.26E-006 (Junge-Pankow, Mackay avg)
5.77E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 64.46 L/kg (MCI method)
Log Koc: 1.809 (MCI method)
Koc : 201 L/kg (Kow method)
Log Koc: 2.303 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.354E-003 L/mol-sec
Kb Half-Life at pH 8: 2.348 years
Kb Half-Life at pH 7: 23.480 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.391 (BCF = 24.63 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0644 days (HL = 0.08622 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.269 (BCF = 18.6)
Log BAF Arnot-Gobas method (upper trophic) = 1.269 (BAF = 18.6)
log Kow used: 2.61 (estimated)
Volatilization from Water:
Henry LC: 0.000154 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.75 hours
Half-Life from Model Lake : 162.7 hours (6.78 days)
Removal In Wastewater Treatment:
Total removal: 10.26 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.19 percent
Total to Air: 6.97 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.26 8.81 1000
Water 29.7 208 1000
Soil 68 416 1000
Sediment 0.117 1.87e+003 0
Persistence Time: 226 hr