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CAS Number: 134-63-4
SMILES : O=C(c(cccc1)c1)CC(N(CL)(H)(C(CC2)CC(O)c(cccc3)c3)C)C2
CHEM : Lobeline HCl
MOL FOR: C22 H28 CL1 N1 O2
MOL WT : 373.93
------------------------------ 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) = 0.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 620.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 269.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.2E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 9.6E-014 (Modified Grain method)
MP (exp database): 183-185 de deg C
Subcooled liquid VP: 3.2E-014 mm Hg (25 deg C, Mod-Grain method)
: 4.26E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 659.5
log Kow used: 0.97 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.4719 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.19E-021 atm-m3/mole (2.22E-016 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: 5.371E-019 atm-m3/mole (5.443E-014 Pa-m3/mole)
VP: 7.2E-016 mm Hg (source: MPBPVP)
WS: 660 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.97 (KowWin est)
Log Kaw used: -19.048 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.018
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9913
Biowin2 (Non-Linear Model) : 0.8767
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5544 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4253 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1251
Biowin6 (MITI Non-Linear Model): 0.0328
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6543
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): 4.27E-012 Pa (3.2E-014 mm Hg)
Log Koa (Koawin est ): 20.018
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.03E+005
Octanol/air (Koa) model: 2.56E+007
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 = 136.5169 E-12 cm3/molecule-sec
Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.940 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 1.05E+004 L/kg (MCI method)
Log Koc: 4.021 (MCI method)
Koc : 15.15 L/kg (Kow method)
Log Koc: 1.180 (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) = -1.6934 days (HL = 0.02026 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.120 (BCF = 1.317)
Log BAF Arnot-Gobas method (upper trophic) = 0.120 (BAF = 1.317)
log Kow used: 0.97 (estimated)
Volatilization from Water:
Henry LC: 2.19E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.17E+017 hours (2.154E+016 days)
Half-Life from Model Lake : 5.64E+018 hours (2.35E+017 days)
Removal In Wastewater Treatment:
Total removal: 1.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.79 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 7.33e-008 1.88 1000
Water 10.2 900 1000
Soil 83.5 1.8e+003 1000
Sediment 6.23 8.1e+003 0
Persistence Time: 1.96e+003 hr