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CAS Number: 3376-24-7
SMILES : O=N(=Cc(cccc1)c1)C(C)(C)C
CHEM : 2-Propanamine, 2-methyl-N-(phenylmethylene)-, N-oxide
MOL FOR: C11 H15 N1 O1
MOL WT : 177.25
------------------------------ 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) = 1.21
Log Kow (Exper. database match) = 1.26
Exper. Ref: POMONA (1987)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 397.60 (Adapted Stein & Brown method)
Melting Pt (deg C): 156.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.33E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 5.78E-005 (Modified Grain method)
Subcooled liquid VP: 9.51E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00127 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4766
log Kow used: 1.26 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 16.175 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.35E-011 atm-m3/mole (7.45E-006 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: 2.119E-011 atm-m3/mole (2.147E-006 Pa-m3/mole)
VP: 4.33E-007 mm Hg (source: MPBPVP)
WS: 4.77E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.26 (exp database)
Log Kaw used: -8.522 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.782
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6073
Biowin2 (Non-Linear Model) : 0.6382
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6174 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4435 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2758
Biowin6 (MITI Non-Linear Model): 0.2658
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4004
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): 0.00127 Pa (9.51E-006 mm Hg)
Log Koa (Koawin est ): 9.782
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00237
Octanol/air (Koa) model: 0.00149
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0787
Mackay model : 0.159
Octanol/air (Koa) model: 0.106
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.0678 E-12 cm3/molecule-sec
Half-Life = 1.513 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.160 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.119 (Junge-Pankow, Mackay avg)
0.106 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5334 L/kg (MCI method)
Log Koc: 3.727 (MCI method)
Koc : 12.39 L/kg (Kow method)
Log Koc: 1.093 (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 = 0.498 (BCF = 3.15 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3294 days (HL = 0.04684 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.319 (BCF = 2.087)
Log BAF Arnot-Gobas method (upper trophic) = 0.319 (BAF = 2.087)
log Kow used: 1.26 (expkow database)
Volatilization from Water:
Henry LC: 7.35E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.061E+007 hours (4.419E+005 days)
Half-Life from Model Lake : 1.157E+008 hours (4.821E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.92 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.83 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 0.000581 36.3 1000
Water 10.8 900 1000
Soil 85.9 1.8e+003 1000
Sediment 3.32 8.1e+003 0
Persistence Time: 1.9e+003 hr