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CAS Number: 211323-05-6
SMILES : CC(=O)OCCC=CC=CCCC
CHEM : [(3E,5Z)-nona-3,5-dienyl] acetate
MOL FOR: C11 H18 O2
MOL WT : 182.26
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 240.90 (Adapted Stein & Brown method)
Melting Pt (deg C): -0.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0441 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 5.89 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 26.5
log Kow used: 3.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 68.65 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.07E-003 atm-m3/mole (1.08E+002 Pa-m3/mole)
Group Method: 1.02E-004 atm-m3/mole (1.03E+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: 3.991E-004 atm-m3/mole (4.044E+001 Pa-m3/mole)
VP: 0.0441 mm Hg (source: MPBPVP)
WS: 26.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.87 (KowWin est)
Log Kaw used: -1.359 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.229
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9434
Biowin2 (Non-Linear Model) : 0.9982
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2349 (weeks )
Biowin4 (Primary Survey Model) : 4.0828 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7369
Biowin6 (MITI Non-Linear Model): 0.8293
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3409
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): 5.65 Pa (0.0424 mm Hg)
Log Koa (Koawin est ): 5.229
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.31E-007
Octanol/air (Koa) model: 4.16E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.92E-005
Mackay model : 4.25E-005
Octanol/air (Koa) model: 3.33E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 147.4940 E-12 cm3/molecule-sec
Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.870 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 32.000000 E-17 cm3/molecule-sec
Half-Life = 0.036 Days (at 7E11 mol/cm3)
Half-Life = 51.570 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
3.08E-005 (Junge-Pankow, Mackay avg)
3.33E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 372.8 L/kg (MCI method)
Log Koc: 2.571 (MCI method)
Koc : 1000 L/kg (Kow method)
Log Koc: 3.000 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.412E-002 L/mol-sec
Kb Half-Life at pH 8: 85.228 days
Kb Half-Life at pH 7: 2.333 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.222 (BCF = 166.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5585 days (HL = 0.2764 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.010 (BCF = 102.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.010 (BAF = 102.2)
log Kow used: 3.87 (estimated)
Volatilization from Water:
Henry LC: 0.000102 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 9.127 hours
Half-Life from Model Lake : 212.8 hours (8.865 days)
Removal In Wastewater Treatment:
Total removal: 27.77 percent
Total biodegradation: 0.27 percent
Total sludge adsorption: 23.74 percent
Total to Air: 3.76 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0828 0.575 1000
Water 22.5 360 1000
Soil 77.1 720 1000
Sediment 0.348 3.24e+003 0
Persistence Time: 416 hr