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CAS Number: 82561-68-0
SMILES : O=C(OCC)CC=CCCCCCC
CHEM :
MOL FOR: C12 H22 O2
MOL WT : 198.31
------------------------------ 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) = 4.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 253.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 11.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0231 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.07 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.496
log Kow used: 4.58 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.8045 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.98E-003 atm-m3/mole (2.00E+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: 1.097E-003 atm-m3/mole (1.111E+002 Pa-m3/mole)
VP: 0.0231 mm Hg (source: MPBPVP)
WS: 5.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.58 (KowWin est)
Log Kaw used: -1.092 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.672
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9357
Biowin2 (Non-Linear Model) : 0.9978
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1995 (weeks )
Biowin4 (Primary Survey Model) : 4.0597 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8250
Biowin6 (MITI Non-Linear Model): 0.9129
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5659
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): 3.03 Pa (0.0227 mm Hg)
Log Koa (Koawin est ): 5.672
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.91E-007
Octanol/air (Koa) model: 1.15E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.58E-005
Mackay model : 7.93E-005
Octanol/air (Koa) model: 9.23E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 65.0553 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 72.6553 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.973 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.767 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
5.75E-005 (Junge-Pankow, Mackay avg)
9.23E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 711 L/kg (MCI method)
Log Koc: 2.852 (MCI method)
Koc : 2471 L/kg (Kow method)
Log Koc: 3.393 (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 = 2.688 (BCF = 487 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5078 days (HL = 0.3106 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.106 (BCF = 127.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.106 (BAF = 127.8)
log Kow used: 4.58 (estimated)
Volatilization from Water:
Henry LC: 0.00198 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.853 hours
Half-Life from Model Lake : 138.3 hours (5.762 days)
Removal In Wastewater Treatment:
Total removal: 72.35 percent
Total biodegradation: 0.42 percent
Total sludge adsorption: 52.30 percent
Total to Air: 19.63 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.382 1.38 1000
Water 21.9 360 1000
Soil 77.2 720 1000
Sediment 0.576 3.24e+003 0
Persistence Time: 299 hr