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: 477-30-5
SMILES : C1Cc2cc(OC)c(OC)c(OC)c2C3=CC=C(OC)C(=O)C=C3C1NC
CHEM : Demecolcine
MOL FOR: C21 H25 N1 O5
MOL WT : 371.44
------------------------------ 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) = 2.38
Log Kow (Exper. database match) = 1.37
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 476.32 (Adapted Stein & Brown method)
Melting Pt (deg C): 201.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.48E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.98E-007 (Modified Grain method)
Subcooled liquid VP: 1.08E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.44E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3161
log Kow used: 1.37 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 82.01 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.21E-014 atm-m3/mole (1.23E-009 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: 2.288E-013 atm-m3/mole (2.319E-008 Pa-m3/mole)
VP: 1.48E-009 mm Hg (source: MPBPVP)
WS: 3.16E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.37 (exp database)
Log Kaw used: -12.306 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.676
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8344
Biowin2 (Non-Linear Model) : 0.9075
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1224 (months )
Biowin4 (Primary Survey Model) : 3.4860 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3506
Biowin6 (MITI Non-Linear Model): 0.0293
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0179
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): 1.44E-005 Pa (1.08E-007 mm Hg)
Log Koa (Koawin est ): 13.676
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.208
Octanol/air (Koa) model: 11.6
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.883
Mackay model : 0.943
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 403.2953 E-12 cm3/molecule-sec
Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.095 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):
0.913 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4342 L/kg (MCI method)
Log Koc: 3.638 (MCI method)
Koc : 71.8 L/kg (Kow method)
Log Koc: 1.856 (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 = 0.571 (BCF = 3.723 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2646 days (HL = 0.5438 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.514 (BCF = 3.266)
Log BAF Arnot-Gobas method (upper trophic) = 0.514 (BAF = 3.266)
log Kow used: 1.37 (expkow database)
Volatilization from Water:
Henry LC: 1.21E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.326E+010 hours (3.886E+009 days)
Half-Life from Model Lake : 1.017E+012 hours (4.239E+010 days)
Removal In Wastewater Treatment:
Total removal: 1.94 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.85 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 6.71e-007 0.256 1000
Water 8.46 1.44e+003 1000
Soil 88.8 2.88e+003 1000
Sediment 2.7 1.3e+004 0
Persistence Time: 2.93e+003 hr