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CAS Number: 68890-66-4
SMILES : O=C(N(O)C(=C1)CC(C)CC(C)(C)C)C=C1C
CHEM : PIROCTONE OLAMINE
MOL FOR: C14 H23 N1 O2
MOL WT : 237.34
------------------------------ 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) = 3.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 379.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 135.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.14E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.52E-005 (Modified Grain method)
MP (exp database): 108 deg C
Subcooled liquid VP: 7.44E-007 mm Hg (25 deg C, Mod-Grain method)
: 9.92E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 18.75
log Kow used: 3.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 279.77 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.06E-010 atm-m3/mole (4.11E-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: 1.899E-009 atm-m3/mole (1.924E-004 Pa-m3/mole)
VP: 1.14E-007 mm Hg (source: MPBPVP)
WS: 18.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.71 (KowWin est)
Log Kaw used: -7.780 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.490
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4506
Biowin2 (Non-Linear Model) : 0.1106
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4625 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3519 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1362
Biowin6 (MITI Non-Linear Model): 0.0468
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1569
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): 9.92E-005 Pa (7.44E-007 mm Hg)
Log Koa (Koawin est ): 11.490
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0302
Octanol/air (Koa) model: 0.0759
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.522
Mackay model : 0.708
Octanol/air (Koa) model: 0.859
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 75.9020 E-12 cm3/molecule-sec
Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.691 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec
Half-Life = 0.033 Days (at 7E11 mol/cm3)
Half-Life = 48.221 Min
Fraction sorbed to airborne particulates (phi):
0.615 (Junge-Pankow, Mackay avg)
0.859 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2327 L/kg (MCI method)
Log Koc: 3.367 (MCI method)
Koc : 894.6 L/kg (Kow method)
Log Koc: 2.952 (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 = 2.117 (BCF = 130.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0228 days (HL = 0.949 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.362 (BCF = 230.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.363 (BAF = 230.4)
log Kow used: 3.71 (estimated)
Volatilization from Water:
Henry LC: 4.06E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.222E+006 hours (9.257E+004 days)
Half-Life from Model Lake : 2.424E+007 hours (1.01E+006 days)
Removal In Wastewater Treatment:
Total removal: 18.76 percent
Total biodegradation: 0.23 percent
Total sludge adsorption: 18.53 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 0.00414 0.649 1000
Water 12.2 900 1000
Soil 86.2 1.8e+003 1000
Sediment 1.61 8.1e+003 0
Persistence Time: 1.68e+003 hr