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CAS Number: 7290-03-1
SMILES : COC1CC23C(=CCN2CCc4cc(c(cc34)OC)O)C=C1
CHEM :
MOL FOR: C18 H21 N1 O3
MOL WT : 299.37
------------------------------ 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) = 1.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 405.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 168.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.13E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 5.5E-006 (Modified Grain method)
Subcooled liquid VP: 1.25E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000167 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2953
log Kow used: 1.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2873.5 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Phenols
Vinyl/Allyl Ethers
Phenol Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.18E-014 atm-m3/mole (8.29E-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: 5.509E-012 atm-m3/mole (5.582E-007 Pa-m3/mole)
VP: 4.13E-008 mm Hg (source: MPBPVP)
WS: 2.95E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.91 (KowWin est)
Log Kaw used: -11.476 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.386
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1709
Biowin2 (Non-Linear Model) : 0.0075
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9854 (months )
Biowin4 (Primary Survey Model) : 3.0129 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1170
Biowin6 (MITI Non-Linear Model): 0.0174
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5845
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): 0.000167 Pa (1.25E-006 mm Hg)
Log Koa (Koawin est ): 13.386
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.018
Octanol/air (Koa) model: 5.97
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.394
Mackay model : 0.59
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 317.0970 E-12 cm3/molecule-sec
Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 24.286 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec
Half-Life = 0.033 Days (at 7E11 mol/cm3)
Half-Life = 48.221 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.492 (Junge-Pankow, Mackay avg)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7663 L/kg (MCI method)
Log Koc: 3.884 (MCI method)
Koc : 111.8 L/kg (Kow method)
Log Koc: 2.048 (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 v3.01):
Log BCF from regression-based method = 0.927 (BCF = 8.447 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.2650 days (HL = 0.005432 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.311 (BCF = 2.045)
Log BAF Arnot-Gobas method (upper trophic) = 0.311 (BAF = 2.045)
log Kow used: 1.91 (estimated)
Volatilization from Water:
Henry LC: 8.18E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.238E+010 hours (5.16E+008 days)
Half-Life from Model Lake : 1.351E+011 hours (5.629E+009 days)
Removal In Wastewater Treatment:
Total removal: 2.17 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.08 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 6.81e-007 0.403 1000
Water 8.11 1.44e+003 1000
Soil 87.2 2.88e+003 1000
Sediment 4.68 1.3e+004 0
Persistence Time: 3e+003 hr