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CAS Number: 172837-74-0
SMILES : CC=C(C)C(=O)NCCc1ccc(cc1)OCC=C(C)C
CHEM :
MOL FOR: C18 H25 N1 O2
MOL WT : 287.41
------------------------------ 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) = 4.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 434.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 163.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.4E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 5.86E-006 (Modified Grain method)
Subcooled liquid VP: 1.17E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000155 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.397
log Kow used: 4.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.492 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ethers
Acrylamides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.50E-010 atm-m3/mole (6.59E-005 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: 1.191E-008 atm-m3/mole (1.207E-003 Pa-m3/mole)
VP: 4.4E-008 mm Hg (source: MPBPVP)
WS: 1.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.70 (KowWin est)
Log Kaw used: -7.576 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.276
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0074
Biowin2 (Non-Linear Model) : 0.9884
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3769 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6471 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2690
Biowin6 (MITI Non-Linear Model): 0.0986
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4706
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): 0.000156 Pa (1.17E-006 mm Hg)
Log Koa (Koawin est ): 12.276
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0192
Octanol/air (Koa) model: 0.463
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.41
Mackay model : 0.606
Octanol/air (Koa) model: 0.974
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 161.1141 E-12 cm3/molecule-sec
Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.797 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec
Half-Life = 0.023 Days (at 7E11 mol/cm3)
Half-Life = 32.747 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.508 (Junge-Pankow, Mackay avg)
0.974 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8050 L/kg (MCI method)
Log Koc: 3.906 (MCI method)
Koc : 3590 L/kg (Kow method)
Log Koc: 3.555 (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 = 2.771 (BCF = 589.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2128 days (HL = 1.632 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.779 (BCF = 600.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.782 (BAF = 604.7)
log Kow used: 4.70 (estimated)
Volatilization from Water:
Henry LC: 6.5E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.527E+006 hours (6.363E+004 days)
Half-Life from Model Lake : 1.666E+007 hours (6.941E+005 days)
Removal In Wastewater Treatment:
Total removal: 65.98 percent
Total biodegradation: 0.60 percent
Total sludge adsorption: 65.39 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 0.00569 0.407 1000
Water 12.4 900 1000
Soil 81.8 1.8e+003 1000
Sediment 5.77 8.1e+003 0
Persistence Time: 1.57e+003 hr