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CAS Number: 932-90-1
SMILES : N(O)=Cc(cccc1)c1
CHEM : Benzaldehyde, oxime
MOL FOR: C7 H7 N1 O1
MOL WT : 121.14
------------------------------ 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) = 1.87
Log Kow (Exper. database match) = 1.85
Exper. Ref: HANSCH,C ET AL. (1995)
Log Kow (Exper. database match) = 1.75
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 246.39 (Adapted Stein & Brown method)
Melting Pt (deg C): 5.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0522 (Modified Grain method)
VP (Pa, 25 deg C) : 6.95 (Modified Grain method)
MP (exp database): 36.5 deg C
BP (exp database): 200 deg C
Subcooled liquid VP: 0.0662 mm Hg (25 deg C, Mod-Grain method)
: 8.83 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3183
log Kow used: 1.75 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 850.93 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.57E-007 atm-m3/mole (3.62E-002 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: 2.614E-006 atm-m3/mole (2.649E-001 Pa-m3/mole)
VP: 0.0522 mm Hg (source: MPBPVP)
WS: 3.18E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.75 (exp database)
Log Kaw used: -4.836 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.586
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8180
Biowin2 (Non-Linear Model) : 0.9564
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9535 (weeks )
Biowin4 (Primary Survey Model) : 3.6779 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3831
Biowin6 (MITI Non-Linear Model): 0.4729
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6102
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): 8.83 Pa (0.0662 mm Hg)
Log Koa (Koawin est ): 6.586
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.4E-007
Octanol/air (Koa) model: 9.46E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.23E-005
Mackay model : 2.72E-005
Octanol/air (Koa) model: 7.57E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.5659 E-12 cm3/molecule-sec
Half-Life = 1.629 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.548 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.97E-005 (Junge-Pankow, Mackay avg)
7.57E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 813.1 L/kg (MCI method)
Log Koc: 2.910 (MCI method)
Koc : 32.99 L/kg (Kow method)
Log Koc: 1.518 (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 = 0.822 (BCF = 6.632 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4718 days (HL = 0.03374 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.566 (BCF = 3.681)
Log BAF Arnot-Gobas method (upper trophic) = 0.566 (BAF = 3.681)
log Kow used: 1.75 (expkow database)
Volatilization from Water:
Henry LC: 3.57E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1806 hours (75.26 days)
Half-Life from Model Lake : 1.98E+004 hours (824.8 days)
Removal In Wastewater Treatment:
Total removal: 2.09 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.98 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.75 39.1 1000
Water 22.2 360 1000
Soil 75.4 720 1000
Sediment 0.655 3.24e+003 0
Persistence Time: 538 hr