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CAS Number: 299-39-8
SMILES : C1CCN2(H)(OS(=O)(=O)O)CC(C3)C4CCCCN4CC3C2C1
CHEM : Sparteine Sulfate
MOL FOR: C15 H28 N2 O4 S1
MOL WT : 332.46
------------------------------ 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) = -0.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 609.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 263.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.85E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 2.46E-014 (Modified Grain method)
Subcooled liquid VP: 7.58E-014 mm Hg (25 deg C, Mod-Grain method)
: 1.01E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.801e+005
log Kow used: -0.79 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 6.67e+005 mg/L (15 deg C)
Exper. Ref: STEPHEN,H & STEPHEN,T (1963)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.7843e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.31E-022 atm-m3/mole (2.34E-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: 2.129E-022 atm-m3/mole (2.157E-017 Pa-m3/mole)
VP: 1.85E-016 mm Hg (source: MPBPVP)
WS: 3.8E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.79 (KowWin est)
Log Kaw used: -20.025 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.235
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3840
Biowin2 (Non-Linear Model) : 0.0192
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2097 (months )
Biowin4 (Primary Survey Model) : 3.0801 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1043
Biowin6 (MITI Non-Linear Model): 0.0038
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.8388
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): 1.01E-011 Pa (7.58E-014 mm Hg)
Log Koa (Koawin est ): 19.235
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.97E+005
Octanol/air (Koa) model: 4.22E+006
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 = 120.5791 E-12 cm3/molecule-sec
Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.064 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 : 3040 L/kg (MCI method)
Log Koc: 3.483 (MCI method)
Koc : 3.303 L/kg (Kow method)
Log Koc: 0.519 (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) = -1.4433 days (HL = 0.03603 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.044 (BCF = 0.9032)
Log BAF Arnot-Gobas method (upper trophic) = -0.044 (BAF = 0.9032)
log Kow used: -0.79 (estimated)
Volatilization from Water:
Henry LC: 2.31E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.621E+018 hours (1.926E+017 days)
Half-Life from Model Lake : 5.042E+019 hours (2.101E+018 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 2.31e-008 2.13 1000
Water 8.65 1.44e+003 1000
Soil 89.5 2.88e+003 1000
Sediment 1.89 1.3e+004 0
Persistence Time: 2.9e+003 hr