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CAS Number: 1143-54-0
SMILES : o(cc1)cc1C(CCC2C)N(CC(C3)C)C2C3
CHEM : 2H-Quinolizine, 4-(3-furanyl)octahydro-1,7-dimethyl-, [1R-(1.alpha.,4
.beta.,7.beta.,9a.alpha.)]- (9CI)
MOL FOR: C15 H23 N1 O1
MOL WT : 233.36
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 4.53
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 304.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 85.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000405 (Modified Grain method)
VP (Pa, 25 deg C) : 0.054 (Modified Grain method)
Subcooled liquid VP: 0.00152 mm Hg (25 deg C, Mod-Grain method)
: 0.203 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 40.54
log Kow used: 4.53 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 97.719 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.52E-006 atm-m3/mole (5.59E-001 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: 3.067E-006 atm-m3/mole (3.108E-001 Pa-m3/mole)
VP: 0.000405 mm Hg (source: MPBPVP)
WS: 40.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.53 (KowWin est)
Log Kaw used: -3.647 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.177
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4312
Biowin2 (Non-Linear Model) : 0.0739
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4287 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2231 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0848
Biowin6 (MITI Non-Linear Model): 0.0267
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1328
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): 0.203 Pa (0.00152 mm Hg)
Log Koa (Koawin est ): 8.177
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.48E-005
Octanol/air (Koa) model: 3.69E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000534
Mackay model : 0.00118
Octanol/air (Koa) model: 0.00294
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 174.1131 E-12 cm3/molecule-sec
Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.737 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000859 (Junge-Pankow, Mackay avg)
0.00294 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.838E+004 L/kg (MCI method)
Log Koc: 4.264 (MCI method)
Koc : 2320 L/kg (Kow method)
Log Koc: 3.365 (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 = 2.653 (BCF = 450.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1087 days (HL = 1.284 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.669 (BCF = 466.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.670 (BAF = 467.6)
log Kow used: 4.53 (estimated)
Volatilization from Water:
Henry LC: 5.52E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 163.6 hours (6.816 days)
Half-Life from Model Lake : 1913 hours (79.69 days)
Removal In Wastewater Treatment:
Total removal: 57.68 percent
Total biodegradation: 0.53 percent
Total sludge adsorption: 57.02 percent
Total to Air: 0.12 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0584 1.47 1000
Water 14.1 900 1000
Soil 70.8 1.8e+003 1000
Sediment 15 8.1e+003 0
Persistence Time: 1.22e+003 hr