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CAS Num: 008002-11-7
SMILES : OC3C=CC(C(N(C)CC5)C4)C25c1c4ccc(OC)c1OC23
CHEM : Oils, poppy
MOL FOR: C18 H21 N1 O3
MOL WT : 299.37
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.28
Log Kow (Exper. database match) = 1.19
Exper. Ref: AVDEEF,A ET AL. (1996)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 405.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 168.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.91E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 2.55E-008 (Modified Grain method)
MP (exp database): 280 deg C
BP (exp database): 250 @ 22 mm Hg deg C
Subcooled liquid VP: 1.26E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.68E-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): 1.215e+004
log Kow used: 1.19 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 9000 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 3.39e+004 mg/L (16 deg C)
Exper. Ref: STEPHEN,H & STEPHEN,T (1963)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 151.72 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.58E-014 atm-m3/mole (7.68E-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: 6.192E-015 atm-m3/mole (6.274E-010 Pa-m3/mole)
VP: 1.91E-010 mm Hg (source: MPBPVP)
WS: 1.22E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.19 (exp database)
Log Kaw used: -11.509 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.699
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6931
Biowin2 (Non-Linear Model) : 0.7316
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0396 (months )
Biowin4 (Primary Survey Model) : 3.1895 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4191
Biowin6 (MITI Non-Linear Model): 0.0606
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7853
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): 1.68E-005 Pa (1.26E-007 mm Hg)
Log Koa (Koawin est ): 12.699
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.179
Octanol/air (Koa) model: 1.23
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.866
Mackay model : 0.935
Octanol/air (Koa) model: 0.99
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 243.3709 E-12 cm3/molecule-sec
Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.527 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec
Half-Life = 0.057 Days (at 7E11 mol/cm3)
Half-Life = 1.375 Hrs
Fraction sorbed to airborne particulates (phi):
0.9 (Junge-Pankow, Mackay avg)
0.99 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 699.2 L/kg (MCI method)
Log Koc: 2.845 (MCI method)
Koc : 16.53 L/kg (Kow method)
Log Koc: 1.218 (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 = 0.452 (BCF = 2.832 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6306 days (HL = 0.02341 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.213 (BCF = 1.635)
Log BAF Arnot-Gobas method (upper trophic) = 0.213 (BAF = 1.635)
log Kow used: 1.19 (expkow database)
Volatilization from Water:
Henry LC: 7.58E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.336E+010 hours (5.568E+008 days)
Half-Life from Model Lake : 1.458E+011 hours (6.075E+009 days)
Removal In Wastewater Treatment:
Total removal: 1.91 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.82 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 6.72e-005 0.597 1000
Water 9.85 1.44e+003 1000
Soil 89.7 2.88e+003 1000
Sediment 0.433 1.3e+004 0
Persistence Time: 2.76e+003 hr