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CAS Number: 490-02-8
SMILES : CCC(C)C1=CN=C(CC(C)C)C(=O)N1O
CHEM : Aspergillic acid (keto form)
MOL FOR: C12 H20 N2 O2
MOL WT : 224.31
------------------------------ 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) = 3.46
Log Kow (Exper. database match) = 1.81
Exper. Ref: BIOBYTE STARLIST (2009)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 379.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 136.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.41E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.88E-005 (Modified Grain method)
MP (exp database): 98 deg C
Subcooled liquid VP: 7.23E-007 mm Hg (25 deg C, Mod-Grain method)
: 9.64E-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): 929.3
log Kow used: 1.81 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 295.08 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Vinyl/Allyl Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.95E-010 atm-m3/mole (9.07E-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: 4.478E-011 atm-m3/mole (4.537E-006 Pa-m3/mole)
VP: 1.41E-007 mm Hg (source: MPBPVP)
WS: 929 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.81 (exp database)
Log Kaw used: -7.437 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.247
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6408
Biowin2 (Non-Linear Model) : 0.4560
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7035 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5241 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0502
Biowin6 (MITI Non-Linear Model): 0.0398
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1646
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): 9.64E-005 Pa (7.23E-007 mm Hg)
Log Koa (Koawin est ): 9.247
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0311
Octanol/air (Koa) model: 0.000434
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.529
Mackay model : 0.713
Octanol/air (Koa) model: 0.0335
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 57.3547 E-12 cm3/molecule-sec
Half-Life = 0.186 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.238 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
0.621 (Junge-Pankow, Mackay avg)
0.0335 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1789 L/kg (MCI method)
Log Koc: 3.253 (MCI method)
Koc : 79.56 L/kg (Kow method)
Log Koc: 1.901 (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 = 0.861 (BCF = 7.265 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8108 days (HL = 0.1546 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.803 (BCF = 6.347)
Log BAF Arnot-Gobas method (upper trophic) = 0.803 (BAF = 6.347)
log Kow used: 1.81 (expkow database)
Volatilization from Water:
Henry LC: 8.95E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.798E+005 hours (4.082E+004 days)
Half-Life from Model Lake : 1.069E+007 hours (4.453E+005 days)
Removal In Wastewater Treatment:
Total removal: 2.10 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.01 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 0.00926 3.78 1000
Water 11.8 900 1000
Soil 87 1.8e+003 1000
Sediment 1.19 8.1e+003 0
Persistence Time: 1.78e+003 hr