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CAS Number: 78417-28-4
SMILES : CCOC(=O)C=CC=CCC=CCC
CHEM : ethyl deca-2,4,7-trienoate
MOL FOR: C12 H18 O2
MOL WT : 194.28
------------------------------ 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) = 4.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 263.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 9.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0131 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.74 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 13.42
log Kow used: 4.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 47.008 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.64E-004 atm-m3/mole (6.72E+001 Pa-m3/mole)
Group Method: 3.38E-005 atm-m3/mole (3.42E+000 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: 2.495E-004 atm-m3/mole (2.528E+001 Pa-m3/mole)
VP: 0.0131 mm Hg (source: MPBPVP)
WS: 13.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.15 (KowWin est)
Log Kaw used: -1.566 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.716
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9377
Biowin2 (Non-Linear Model) : 0.9979
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2084 (weeks )
Biowin4 (Primary Survey Model) : 4.0655 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6641
Biowin6 (MITI Non-Linear Model): 0.7030
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1679
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): 1.76 Pa (0.0132 mm Hg)
Log Koa (Koawin est ): 5.716
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.7E-006
Octanol/air (Koa) model: 1.28E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.16E-005
Mackay model : 0.000136
Octanol/air (Koa) model: 1.02E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 109.7970 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 117.3970 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.169 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.093 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 18.264999 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 25.264999 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.506 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.089 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
9.9E-005 (Junge-Pankow, Mackay avg)
1.02E-005 (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 : 1429 L/kg (Kow method)
Log Koc: 3.155 (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 v3.00):
Log BCF from regression-based method = 2.404 (BCF = 253.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3310 days (HL = 0.4667 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.242 (BCF = 174.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.242 (BAF = 174.7)
log Kow used: 4.15 (estimated)
Volatilization from Water:
Henry LC: 3.38E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 25.57 hours (1.065 days)
Half-Life from Model Lake : 395.8 hours (16.49 days)
Removal In Wastewater Treatment:
Total removal: 38.23 percent
Total biodegradation: 0.37 percent
Total sludge adsorption: 36.74 percent
Total to Air: 1.12 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.108 0.916 1000
Water 23.5 360 1000
Soil 75.8 720 1000
Sediment 0.619 3.24e+003 0
Persistence Time: 445 hr