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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

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