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CAS Number: 115-53-7
SMILES : O=C1C(=CC2C3(c4c(c(ccc4CC2N(CC3)C)OC)O)C1)OC
CHEM : SINOMENINE
MOL FOR: C19 H23 N1 O4
MOL WT : 329.40
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 1.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 445.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 186.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.35E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 5.79E-007 (Modified Grain method)
MP (exp database): 162 deg C
Subcooled liquid VP: 1.11E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.48E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.071e+004
log Kow used: 1.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3088 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Phenols
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Phenol Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.47E-015 atm-m3/mole (1.49E-010 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: 1.760E-013 atm-m3/mole (1.784E-008 Pa-m3/mole)
VP: 4.35E-009 mm Hg (source: MPBPVP)
WS: 1.07E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.05 (KowWin est)
Log Kaw used: -13.221 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.271
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1634
Biowin2 (Non-Linear Model) : 0.0031
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8966 (months )
Biowin4 (Primary Survey Model) : 2.9474 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1459
Biowin6 (MITI Non-Linear Model): 0.0143
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.8694
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): 1.48E-005 Pa (1.11E-007 mm Hg)
Log Koa (Koawin est ): 14.271
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.203
Octanol/air (Koa) model: 45.8
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.88
Mackay model : 0.942
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 301.0122 E-12 cm3/molecule-sec
Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.584 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec
Half-Life = 0.201 Days (at 7E11 mol/cm3)
Half-Life = 4.836 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.911 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1539 L/kg (MCI method)
Log Koc: 3.187 (MCI method)
Koc : 58.65 L/kg (Kow method)
Log Koc: 1.768 (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 v3.00):
Log BCF from regression-based method = 0.135 (BCF = 1.366 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.7272 days (HL = 0.001874 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.053 (BCF = 1.131)
Log BAF Arnot-Gobas method (upper trophic) = 0.053 (BAF = 1.131)
log Kow used: 1.05 (estimated)
Volatilization from Water:
Henry LC: 1.47E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.229E+011 hours (3.012E+010 days)
Half-Life from Model Lake : 7.886E+012 hours (3.286E+011 days)
Removal In Wastewater Treatment:
Total removal: 1.89 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 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 4.36e-008 0.725 1000
Water 9.07 1.44e+003 1000
Soil 90 2.88e+003 1000
Sediment 0.942 1.3e+004 0
Persistence Time: 2.84e+003 hr