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CAS Number: 25394-57-4
SMILES : O=C(C=CCCC=CC=CC)NCC(C)C
CHEM : (2E,6Z,8E)-N-(2-methylpropyl)deca-2,6,8-trienamide
MOL FOR: C14 H23 N1 O1
MOL WT : 221.35
------------------------------ 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) = 3.99
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 364.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 118.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.91E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000921 (Modified Grain method)
Subcooled liquid VP: 5.88E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00784 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 13.32
log Kow used: 3.99 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 157.17 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylamides
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.64E-007 atm-m3/mole (1.66E-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: 1.511E-007 atm-m3/mole (1.531E-002 Pa-m3/mole)
VP: 6.91E-006 mm Hg (source: MPBPVP)
WS: 13.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.99 (KowWin est)
Log Kaw used: -5.174 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.164
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9607
Biowin2 (Non-Linear Model) : 0.9879
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9542 (weeks )
Biowin4 (Primary Survey Model) : 4.0029 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3162
Biowin6 (MITI Non-Linear Model): 0.1736
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8173
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00784 Pa (5.88E-005 mm Hg)
Log Koa (Koawin est ): 9.164
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000383
Octanol/air (Koa) model: 0.000358
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0136
Mackay model : 0.0297
Octanol/air (Koa) model: 0.0278
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 177.1046 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 179.7646 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.725 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.714 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 32.568748 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 33.137501 E-17 cm3/molecule-sec [Trans-]
Half-Life = 0.844 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.830 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.0217 (Junge-Pankow, Mackay avg)
0.0278 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2262 L/kg (MCI method)
Log Koc: 3.355 (MCI method)
Koc : 1278 L/kg (Kow method)
Log Koc: 3.107 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.298 (BCF = 198.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2305 days (HL = 0.5881 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.301 (BCF = 200.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.302 (BAF = 200.3)
log Kow used: 3.99 (estimated)
Volatilization from Water:
Henry LC: 1.64E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5313 hours (221.4 days)
Half-Life from Model Lake : 5.808E+004 hours (2420 days)
Removal In Wastewater Treatment:
Total removal: 29.61 percent
Total biodegradation: 0.32 percent
Total sludge adsorption: 29.29 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0535 0.534 1000
Water 24.2 360 1000
Soil 74 720 1000
Sediment 1.77 3.24e+003 0
Persistence Time: 471 hr