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: 2068-78-2
SMILES : OC5(C7C9(C4C(C5OC(=O)C)(C=CCN4CC9)CC)c6cc(c(cc6N7C(=O))OC)C1(c8c(c3cc
ccc3n8)CCN2CC(C1)CC(C2)(O)CC)C(=O)C)C(=O)OC
CHEM : Leurocristine
MOL FOR: C46 H56 N4 O9
MOL WT : 808.98
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 2.50
Log Kow (Exper. database match) = 2.82
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 924.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.34E-029 (Modified Grain method)
VP (Pa, 25 deg C) : 8.45E-027 (Modified Grain method)
Subcooled liquid VP: 3.25E-025 mm Hg (25 deg C, Mod-Grain method)
: 4.33E-023 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.2596
log Kow used: 2.82 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.4319 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Esters
Amides
Pyrazoles/Pyrroles
Nicotinoids
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.88E-031 atm-m3/mole (5.95E-026 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: 2.600E-028 atm-m3/mole (2.634E-023 Pa-m3/mole)
VP: 6.34E-029 mm Hg (source: MPBPVP)
WS: 0.26 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.82 (exp database)
Log Kaw used: -28.619 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 31.439
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2158
Biowin2 (Non-Linear Model) : 0.0002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): -0.0880 (recalcitrant)
Biowin4 (Primary Survey Model) : 1.9871 (months )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0842
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -5.4920
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): 4.33E-023 Pa (3.25E-025 mm Hg)
Log Koa (Koawin est ): 31.439
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.92E+016
Octanol/air (Koa) model: 6.75E+018
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 = 642.3391 E-12 cm3/molecule-sec
Half-Life = 0.017 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.989 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
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 : 1.019E+004 L/kg (MCI method)
Log Koc: 4.008 (MCI method)
Koc : 11.05 L/kg (Kow method)
Log Koc: 1.043 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.225E-002 L/mol-sec
Kb Half-Life at pH 8: 189.851 days
Kb Half-Life at pH 7: 5.198 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.528 (BCF = 33.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.7020 days (HL = 0.0001986 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.620 (BCF = 4.169)
Log BAF Arnot-Gobas method (upper trophic) = 0.620 (BAF = 4.169)
log Kow used: 2.82 (expkow database)
Volatilization from Water:
Henry LC: 5.88E-031 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.832E+027 hours (1.18E+026 days)
Half-Life from Model Lake : 3.09E+028 hours (1.287E+027 days)
Removal In Wastewater Treatment:
Total removal: 4.42 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.31 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 8.22e-006 0.393 1000
Water 3.68 4.32e+003 1000
Soil 92 8.64e+003 1000
Sediment 4.35 3.89e+004 0
Persistence Time: 8.45e+003 hr