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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)


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

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