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CAS Number: 28380-08-7
SMILES : CCCCCC=CCCC=CC(=O)OCC
CHEM :
MOL FOR: C14 H24 O2
MOL WT : 224.35
------------------------------ 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) = 5.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 290.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 18.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00319 (Modified Grain method)
VP (Pa, 25 deg C) : 0.425 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.889
log Kow used: 5.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.0692 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.63E-003 atm-m3/mole (1.65E+002 Pa-m3/mole)
Group Method: 3.08E-004 atm-m3/mole (3.12E+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: 1.059E-003 atm-m3/mole (1.073E+002 Pa-m3/mole)
VP: 0.00319 mm Hg (source: MPBPVP)
WS: 0.889 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.35 (KowWin est)
Log Kaw used: -1.176 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.526
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9234
Biowin2 (Non-Linear Model) : 0.9968
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1419 (weeks )
Biowin4 (Primary Survey Model) : 4.0221 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7599
Biowin6 (MITI Non-Linear Model): 0.8395
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4189
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): 0.425 Pa (0.00319 mm Hg)
Log Koa (Koawin est ): 6.526
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.05E-006
Octanol/air (Koa) model: 8.24E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000255
Mackay model : 0.000564
Octanol/air (Koa) model: 6.59E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 85.3903 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 95.6503 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.503 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.342 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.568750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 21.137501 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.027 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.301 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.000409 (Junge-Pankow, Mackay avg)
6.59E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2361 L/kg (MCI method)
Log Koc: 3.373 (MCI method)
Koc : 6588 L/kg (Kow method)
Log Koc: 3.819 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.835E-003 L/mol-sec
Kb Half-Life at pH 8: 2.486 years
Kb Half-Life at pH 7: 24.859 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.194 (BCF = 1562 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1411 days (HL = 0.7227 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.462 (BCF = 289.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.464 (BAF = 291.3)
log Kow used: 5.35 (estimated)
Volatilization from Water:
Henry LC: 0.000308 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.376 hours
Half-Life from Model Lake : 173.3 hours (7.222 days)
Removal In Wastewater Treatment:
Total removal: 86.42 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 84.52 percent
Total to Air: 1.18 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.183 1.21 1000
Water 18.4 360 1000
Soil 80 720 1000
Sediment 1.39 3.24e+003 0
Persistence Time: 421 hr