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: 315-22-0
SMILES : CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23
CHEM : Monocrotaline
MOL FOR: C16 H23 N1 O6
MOL WT : 325.36
------------------------------ 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) = -1.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 502.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 213.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.53E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1E-010 (Modified Grain method)
MP (exp database): 197 dec deg C
Subcooled liquid VP: 4.87E-011 mm Hg (25 deg C, Mod-Grain method)
: 6.49E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.019e+005
log Kow used: -1.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Esters
Vinyl/Allyl Amines
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.35E-012 atm-m3/mole (1.36E-007 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: 3.574E-019 atm-m3/mole (3.622E-014 Pa-m3/mole)
VP: 7.53E-013 mm Hg (source: MPBPVP)
WS: 9.02E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.18 (KowWin est)
Log Kaw used: -10.258 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.078
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3679
Biowin2 (Non-Linear Model) : 0.7065
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0815 (months )
Biowin4 (Primary Survey Model) : 3.2414 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6057
Biowin6 (MITI Non-Linear Model): 0.2023
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2375
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): 6.49E-009 Pa (4.87E-011 mm Hg)
Log Koa (Koawin est ): 9.078
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 462
Octanol/air (Koa) model: 0.000294
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.023
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 123.5571 E-12 cm3/molecule-sec
Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.039 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.023 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 0.179 L/kg (Kow method)
Log Koc: -0.747 (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) = -3.7302 days (HL = 0.0001861 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8943)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8943)
log Kow used: -1.18 (estimated)
Volatilization from Water:
Henry LC: 1.35E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.823E+008 hours (3.259E+007 days)
Half-Life from Model Lake : 8.534E+009 hours (3.556E+008 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 0.0236 0.489 1000
Water 43 1.44e+003 1000
Soil 56.9 2.88e+003 1000
Sediment 0.104 1.3e+004 0
Persistence Time: 901 hr