This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 130-01-8
SMILES : O=C1C(=CC)CC(C)C(C)(O)C(=O)OC(=CCN2CC3)C2C3O1
CHEM : Senecionine
MOL FOR: C17 H23 N1 O5
MOL WT : 321.38
------------------------------ 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) = -0.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 491.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 201.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.83E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 2.44E-010 (Modified Grain method)
MP (exp database): 236 deg C
Subcooled liquid VP: 3.46E-010 mm Hg (25 deg C, Mod-Grain method)
: 4.61E-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): 5.262e+005
log Kow used: -0.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 36712 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Aliphatic Amines
Esters
Vinyl/Allyl Amines
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.82E-010 atm-m3/mole (1.84E-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: 1.471E-018 atm-m3/mole (1.490E-013 Pa-m3/mole)
VP: 1.83E-012 mm Hg (source: MPBPVP)
WS: 5.26E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.88 (KowWin est)
Log Kaw used: -8.128 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.248
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5537
Biowin2 (Non-Linear Model) : 0.9345
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3025 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4005 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5562
Biowin6 (MITI Non-Linear Model): 0.1642
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9768
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): 4.61E-008 Pa (3.46E-010 mm Hg)
Log Koa (Koawin est ): 7.248
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 65
Octanol/air (Koa) model: 4.35E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.000347
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 159.8879 E-12 cm3/molecule-sec
Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.803 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec
Half-Life = 0.077 Days (at 7E11 mol/cm3)
Half-Life = 1.860 Hrs
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.000347 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 50.23 L/kg (MCI method)
Log Koc: 1.701 (MCI method)
Koc : 0.6766 L/kg (Kow method)
Log Koc: -0.170 (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) = -3.2299 days (HL = 0.000589 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8956)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8956)
log Kow used: -0.88 (estimated)
Volatilization from Water:
Henry LC: 1.82E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.767E+006 hours (2.403E+005 days)
Half-Life from Model Lake : 6.291E+007 hours (2.621E+006 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 0.0451 0.862 1000
Water 28.3 900 1000
Soil 71.5 1.8e+003 1000
Sediment 0.122 8.1e+003 0
Persistence Time: 874 hr