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CAS Number: 64-86-8
SMILES : O=C(NC(C(C(c(c(cc(OC)c1OC)C2)c1OC)=CC=C(OC)C3(=O))=C3)C2)C
CHEM : Acetamide, N-(5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo a h
eptalen-7-yl)-, (S)-
MOL FOR: C22 H25 N1 O6
MOL WT : 399.45
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 1.86
Log Kow (Exper. database match) = 1.30
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 562.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 241.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.18E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 4.24E-009 (Modified Grain method)
MP (exp database): 156 deg C
Subcooled liquid VP: 6.95E-010 mm Hg (25 deg C, Mod-Grain method)
: 9.27E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 239.5
log Kow used: 1.30 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 4.5e+004 mg/L (25 deg C)
Exper. Ref: SEIDELL,A (1941)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 50.445 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.79E-017 atm-m3/mole (1.82E-012 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: 6.979E-014 atm-m3/mole (7.071E-009 Pa-m3/mole)
VP: 3.18E-011 mm Hg (source: MPBPVP)
WS: 240 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.30 (exp database)
Log Kaw used: -15.136 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.436
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8774
Biowin2 (Non-Linear Model) : 0.9697
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9819 (months )
Biowin4 (Primary Survey Model) : 3.6077 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3606
Biowin6 (MITI Non-Linear Model): 0.0415
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7631
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): 9.27E-008 Pa (6.95E-010 mm Hg)
Log Koa (Koawin est ): 16.436
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 32.4
Octanol/air (Koa) model: 6.7E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 332.2243 E-12 cm3/molecule-sec
Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.180 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 64.055000 E-17 cm3/molecule-sec
Half-Life = 0.018 Days (at 7E11 mol/cm3)
Half-Life = 25.763 Min
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1857 L/kg (MCI method)
Log Koc: 3.269 (MCI method)
Koc : 68.46 L/kg (Kow method)
Log Koc: 1.835 (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 = 0.525 (BCF = 3.348 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3599 days (HL = 0.04367 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.334 (BCF = 2.158)
Log BAF Arnot-Gobas method (upper trophic) = 0.334 (BAF = 2.158)
log Kow used: 1.30 (expkow database)
Volatilization from Water:
Henry LC: 1.79E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.537E+013 hours (2.724E+012 days)
Half-Life from Model Lake : 7.131E+014 hours (2.971E+013 days)
Removal In Wastewater Treatment:
Total removal: 1.93 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 1.74e-008 0.276 1000
Water 8.94 1.44e+003 1000
Soil 89.9 2.88e+003 1000
Sediment 1.14 1.3e+004 0
Persistence Time: 2.86e+003 hr