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CAS Number: 81783-01-9
SMILES : CC(C)C(=NO)C(C)(C)CC=C(C)C=C
CHEM : (NE)-N-[(6E)-2,4,4,7-tetramethylnona-6,8-dien-3-ylidene]hydroxylamine
MOL FOR: C13 H23 N1 O1
MOL WT : 209.33
------------------------------ 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) = 5.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 292.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 15.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000213 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0284 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.6053
log Kow used: 5.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.36E-005 atm-m3/mole (8.47E+000 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: 9.692E-005 atm-m3/mole (9.821E+000 Pa-m3/mole)
VP: 0.000213 mm Hg (source: MPBPVP)
WS: 0.605 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.63 (KowWin est)
Log Kaw used: -2.466 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.096
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4640
Biowin2 (Non-Linear Model) : 0.1562
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5244 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3923 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1825
Biowin6 (MITI Non-Linear Model): 0.0706
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3300
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): 0.0284 Pa (0.000213 mm Hg)
Log Koa (Koawin est ): 8.096
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000106
Octanol/air (Koa) model: 3.06E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0038
Mackay model : 0.00838
Octanol/air (Koa) model: 0.00244
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 146.3401 E-12 cm3/molecule-sec
Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.877 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 18.000000 E-17 cm3/molecule-sec
Half-Life = 0.064 Days (at 7E11 mol/cm3)
Half-Life = 1.528 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00609 (Junge-Pankow, Mackay avg)
0.00244 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.475E+004 L/kg (MCI method)
Log Koc: 4.169 (MCI method)
Koc : 7.689E+004 L/kg (Kow method)
Log Koc: 4.886 (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 = 3.384 (BCF = 2421 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8130 days (HL = 6.501 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.347 (BCF = 2224)
Log BAF Arnot-Gobas method (upper trophic) = 3.597 (BAF = 3953)
log Kow used: 5.63 (estimated)
Volatilization from Water:
Henry LC: 8.36E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 11.61 hours
Half-Life from Model Lake : 248 hours (10.33 days)
Removal In Wastewater Treatment:
Total removal: 89.76 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 88.81 percent
Total to Air: 0.20 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0437 0.817 1000
Water 12.2 900 1000
Soil 77.6 1.8e+003 1000
Sediment 10.2 8.1e+003 0
Persistence Time: 1.11e+003 hr