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CAS Number: 303-34-4
SMILES : COC(C)C(O)(C(=O)OCC1=CCN2CCC(OC(=O)C(C)=CC)C12)C(C)(C)O
CHEM : Lasiocarpine
MOL FOR: C21 H33 N1 O7
MOL WT : 411.50
------------------------------ 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) = 2.43
Log Kow (Exper. database match) = 1.28
Exper. Ref: ELLINGTON,JT & STANCIL,FE (1988)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 452.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 172.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.91E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 5.21E-008 (Modified Grain method)
MP (exp database): 95 deg C
Subcooled liquid VP: 1.86E-009 mm Hg (25 deg C, Mod-Grain method)
: 2.48E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2136
log Kow used: 1.28 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.3191e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Esters
Methacrylates
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.14E-014 atm-m3/mole (6.22E-009 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: 9.911E-014 atm-m3/mole (1.004E-008 Pa-m3/mole)
VP: 3.91E-010 mm Hg (source: MPBPVP)
WS: 2.14E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.28 (exp database)
Log Kaw used: -11.600 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.880
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0205
Biowin2 (Non-Linear Model) : 0.0224
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8825 (months )
Biowin4 (Primary Survey Model) : 3.1073 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3249
Biowin6 (MITI Non-Linear Model): 0.0252
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.8663
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): 2.48E-007 Pa (1.86E-009 mm Hg)
Log Koa (Koawin est ): 12.880
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 12.1
Octanol/air (Koa) model: 1.86
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 0.993
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 197.7576 E-12 cm3/molecule-sec
Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.649 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec
Half-Life = 0.023 Days (at 7E11 mol/cm3)
Half-Life = 32.747 Min
Fraction sorbed to airborne particulates (phi):
0.998 (Junge-Pankow, Mackay avg)
0.993 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 3.335 L/kg (Kow method)
Log Koc: 0.523 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.100E-004 L/mol-sec
Kb Half-Life at pH 8: 104.570 years
Kb Half-Life at pH 7: 1045.698 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.512 (BCF = 3.247 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.6601 days (HL = 0.002187 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.107 (BCF = 1.278)
Log BAF Arnot-Gobas method (upper trophic) = 0.107 (BAF = 1.278)
log Kow used: 1.28 (expkow database)
Volatilization from Water:
Henry LC: 6.14E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.934E+010 hours (8.06E+008 days)
Half-Life from Model Lake : 2.11E+011 hours (8.792E+009 days)
Removal In Wastewater Treatment:
Total removal: 1.92 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.83 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 4.77e-005 0.384 1000
Water 37 1.44e+003 1000
Soil 62.9 2.88e+003 1000
Sediment 0.0897 1.3e+004 0
Persistence Time: 1.43e+003 hr