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CAS Number: 466-49-9
SMILES : c1cc(OC)c2N(C(=O)C)C3CCC4(CC)CCCN(C5)C4C3(C5)c2c1
CHEM : Aspidospermine
MOL FOR: C22 H30 N2 O2
MOL WT : 354.50
------------------------------ 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) = 3.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 449.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 188.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.92E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 7.89E-007 (Modified Grain method)
MP (exp database): 208 deg C
BP (exp database): 220 @ 2 mm Hg deg C
Subcooled liquid VP: 5.16E-007 mm Hg (25 deg C, Mod-Grain method)
: 6.88E-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): 4.207
log Kow used: 3.68 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1.67e+004 mg/L ( deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.591 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.98E-012 atm-m3/mole (2.01E-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: 6.564E-010 atm-m3/mole (6.651E-005 Pa-m3/mole)
VP: 5.92E-009 mm Hg (source: MPBPVP)
WS: 4.21 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.68 (KowWin est)
Log Kaw used: -10.092 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.772
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3477
Biowin2 (Non-Linear Model) : 0.0598
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6244 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.0240 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2681
Biowin6 (MITI Non-Linear Model): 0.0357
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.5573
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): 6.88E-005 Pa (5.16E-007 mm Hg)
Log Koa (Koawin est ): 13.772
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0436
Octanol/air (Koa) model: 14.5
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.612
Mackay model : 0.777
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 82.2802 E-12 cm3/molecule-sec
Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.560 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.694 (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 : 607.5 L/kg (MCI method)
Log Koc: 2.784 (MCI method)
Koc : 170.8 L/kg (Kow method)
Log Koc: 2.232 (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 = 2.094 (BCF = 124.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8176 days (HL = 0.1522 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.759 (BCF = 57.44)
Log BAF Arnot-Gobas method (upper trophic) = 1.759 (BAF = 57.44)
log Kow used: 3.68 (estimated)
Volatilization from Water:
Henry LC: 1.98E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.567E+008 hours (2.32E+007 days)
Half-Life from Model Lake : 6.074E+009 hours (2.531E+008 days)
Removal In Wastewater Treatment:
Total removal: 17.82 percent
Total biodegradation: 0.22 percent
Total sludge adsorption: 17.59 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 1.8e-005 3.12 1000
Water 5.91 4.32e+003 1000
Soil 93.8 8.64e+003 1000
Sediment 0.26 3.89e+004 0
Persistence Time: 6.95e+003 hr