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CAS Number: 302-27-2
SMILES : C1C(O)C(COC)(CN3CC)C2C(OC)C4C(OC(=O)C)(C(O)C6OC)C5C(OC(=O)c7ccccc7)C6
(O)CC5C2(C34)C1OC
CHEM : Aconitine
MOL FOR: C34 H47 N1 O11
MOL WT : 645.75
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 0.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 680.60 (Adapted Stein & Brown method)
Melting Pt (deg C): 296.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.89E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 2.53E-017 (Modified Grain method)
MP (exp database): 204 deg C
Subcooled liquid VP: 1.48E-017 mm Hg (25 deg C, Mod-Grain method)
: 1.98E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 629
log Kow used: 0.13 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 310 mg/L (25 deg C)
Exper. Ref: SEIDELL,A (1941)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 73359 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.53E-026 atm-m3/mole (4.59E-021 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: 2.553E-022 atm-m3/mole (2.587E-017 Pa-m3/mole)
VP: 1.89E-019 mm Hg (source: MPBPVP)
WS: 629 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.13 (KowWin est)
Log Kaw used: -23.732 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.862
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -1.0964
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.2566 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6971 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3307
Biowin6 (MITI Non-Linear Model): 0.0003
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.6060
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): 1.97E-015 Pa (1.48E-017 mm Hg)
Log Koa (Koawin est ): 23.862
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.52E+009
Octanol/air (Koa) model: 1.79E+011
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 = 183.5259 E-12 cm3/molecule-sec
Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.699 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 : 114.2 L/kg (MCI method)
Log Koc: 2.058 (MCI method)
Koc : 0.1903 L/kg (Kow method)
Log Koc: -0.721 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.997E-002 L/mol-sec
Kb Half-Life at pH 8: 133.766 days
Kb Half-Life at pH 7: 3.662 years
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = -2.4136 days (HL = 0.003858 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.037 (BCF = 0.9191)
Log BAF Arnot-Gobas method (upper trophic) = -0.037 (BAF = 0.9191)
log Kow used: 0.13 (estimated)
Volatilization from Water:
Henry LC: 4.53E-026 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.284E+022 hours (1.368E+021 days)
Half-Life from Model Lake : 3.583E+023 hours (1.493E+022 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 1.34e-009 1.4 1000
Water 13.2 4.32e+003 1000
Soil 86.7 8.64e+003 1000
Sediment 0.107 3.89e+004 0
Persistence Time: 4.49e+003 hr