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CAS Number: 13891-74-2
SMILES : CC(C)CNC(=O)C=CC=CCCC#CC#C
CHEM :
MOL FOR: C15 H19 N1 O1
MOL WT : 229.32
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 3.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 385.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 154.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00012 (Modified Grain method)
Subcooled liquid VP: 1.89E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00252 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 19.65
log Kow used: 3.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 97.468 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Acrylamides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.38E-008 atm-m3/mole (1.40E-003 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: 1.382E-008 atm-m3/mole (1.400E-003 Pa-m3/mole)
VP: 9E-007 mm Hg (source: MPBPVP)
WS: 19.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.74 (KowWin est)
Log Kaw used: -6.249 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.989
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8485
Biowin2 (Non-Linear Model) : 0.9201
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6382 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7223 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2797
Biowin6 (MITI Non-Linear Model): 0.1339
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2729
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): 0.00252 Pa (1.89E-005 mm Hg)
Log Koa (Koawin est ): 9.989
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00119
Octanol/air (Koa) model: 0.00239
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0412
Mackay model : 0.087
Octanol/air (Koa) model: 0.161
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 109.1286 E-12 cm3/molecule-sec
Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.176 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.271000 E-17 cm3/molecule-sec
Half-Life = 0.217 Days (at 7E11 mol/cm3)
Half-Life = 5.218 Hrs
Fraction sorbed to airborne particulates (phi):
0.0641 (Junge-Pankow, Mackay avg)
0.161 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4123 L/kg (MCI method)
Log Koc: 3.615 (MCI method)
Koc : 929.5 L/kg (Kow method)
Log Koc: 2.968 (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 v3.01):
Log BCF from regression-based method = 2.134 (BCF = 136.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8040 days (HL = 0.157 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.779 (BCF = 60.05)
Log BAF Arnot-Gobas method (upper trophic) = 1.779 (BAF = 60.05)
log Kow used: 3.74 (estimated)
Volatilization from Water:
Henry LC: 1.38E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.425E+004 hours (2677 days)
Half-Life from Model Lake : 7.01E+005 hours (2.921E+004 days)
Removal In Wastewater Treatment:
Total removal: 19.74 percent
Total biodegradation: 0.24 percent
Total sludge adsorption: 19.50 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0414 1.62 1000
Water 14.6 900 1000
Soil 81.9 1.8e+003 1000
Sediment 3.47 8.1e+003 0
Persistence Time: 1.32e+003 hr