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CAS Number: 35306-33-3
SMILES : O=C1C5(C6C4(CN(CL)(C6C3C4CC5OC3)C)C=C)c2c(cccc2)N1
CHEM : GELSEMINE HYDROCHLORIDE
MOL FOR: C20 H22 CL1 N2 O2
MOL WT : 357.86
------------------------------ 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) = -2.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 632.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 274.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.8E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 2.4E-012 (Modified Grain method)
Subcooled liquid VP: 1.01E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.35E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.893e+004
log Kow used: -2.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.33549 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.96E-022 atm-m3/mole (6.04E-017 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: 4.477E-019 atm-m3/mole (4.537E-014 Pa-m3/mole)
VP: 1.8E-014 mm Hg (source: MPBPVP)
WS: 1.89E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -2.16 (KowWin est)
Log Kaw used: -19.613 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.453
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0721
Biowin2 (Non-Linear Model) : 0.0019
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9212 (months )
Biowin4 (Primary Survey Model) : 3.2202 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1045
Biowin6 (MITI Non-Linear Model): 0.0059
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.7939
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): 1.35E-009 Pa (1.01E-011 mm Hg)
Log Koa (Koawin est ): 17.453
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.23E+003
Octanol/air (Koa) model: 6.97E+004
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 = 139.8883 E-12 cm3/molecule-sec
Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.918 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
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 : 1344 L/kg (MCI method)
Log Koc: 3.128 (MCI method)
Koc : 0.1634 L/kg (Kow method)
Log Koc: -0.787 (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) = -1.5137 days (HL = 0.03064 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8934)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8934)
log Kow used: -2.16 (estimated)
Volatilization from Water:
Henry LC: 5.96E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.858E+018 hours (7.743E+016 days)
Half-Life from Model Lake : 2.027E+019 hours (8.447E+017 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 4.87e-010 1.81 1000
Water 9.17 1.44e+003 1000
Soil 90 2.88e+003 1000
Sediment 0.821 1.3e+004 0
Persistence Time: 2.83e+003 hr