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CAS Number: 15503-86-3
SMILES : C12C3COC(=O)C(O)(CO)C(C)CC(=CC)C(=O)OC1CCN2(=O)CC=3
CHEM : 12,18-DIHYDROXYSENECIONAN-11,16-DIONE, 4-OXIDE
MOL FOR: C18 H25 N1 O7
MOL WT : 367.40
------------------------------ 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) = -1.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 694.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 303.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.01E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 2.68E-018 (Modified Grain method)
Subcooled liquid VP: 2.61E-017 mm Hg (25 deg C, Mod-Grain method)
: 3.49E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.56e+004
log Kow used: -1.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5167.4 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.05E-019 atm-m3/mole (1.07E-014 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: 2.729E-025 atm-m3/mole (2.766E-020 Pa-m3/mole)
VP: 2.01E-020 mm Hg (source: MPBPVP)
WS: 3.56E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.01 (KowWin est)
Log Kaw used: -17.367 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.357
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8958
Biowin2 (Non-Linear Model) : 0.9953
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6155 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7516 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7247
Biowin6 (MITI Non-Linear Model): 0.4475
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2213
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): 3.48E-015 Pa (2.61E-017 mm Hg)
Log Koa (Koawin est ): 16.357
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.62E+008
Octanol/air (Koa) model: 5.58E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 167.4277 E-12 cm3/molecule-sec
Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.767 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec
Half-Life = 0.023 Days (at 7E11 mol/cm3)
Half-Life = 32.747 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 13.07 L/kg (MCI method)
Log Koc: 1.116 (MCI method)
Koc : 0.2223 L/kg (Kow method)
Log Koc: -0.653 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.7927 days (HL = 0.001612 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8949)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8949)
log Kow used: -1.01 (estimated)
Volatilization from Water:
Henry LC: 1.05E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.069E+016 hours (4.453E+014 days)
Half-Life from Model Lake : 1.166E+017 hours (4.858E+015 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 0.0207 0.402 1000
Water 38.5 900 1000
Soil 61.3 1.8e+003 1000
Sediment 0.0976 8.1e+003 0
Persistence Time: 783 hr