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CAS Number: 475-83-2
SMILES : O(c(c(c(c(c1)CCN2C)C2Cc3cccc4)c34)c1OC)C
CHEM :
MOL FOR: C19 H21 N1 O2
MOL WT : 295.38
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 409.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 161.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.88E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 2.51E-005 (Modified Grain method)
Subcooled liquid VP: 4.78E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000638 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 13.23
log Kow used: 3.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.3678 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.88E-010 atm-m3/mole (1.90E-005 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: 5.523E-009 atm-m3/mole (5.596E-004 Pa-m3/mole)
VP: 1.88E-007 mm Hg (source: MPBPVP)
WS: 13.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.39 (KowWin est)
Log Kaw used: -8.114 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.504
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7748
Biowin2 (Non-Linear Model) : 0.9040
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0257 (months )
Biowin4 (Primary Survey Model) : 3.1507 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0799
Biowin6 (MITI Non-Linear Model): 0.0360
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9291
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): 0.000637 Pa (4.78E-006 mm Hg)
Log Koa (Koawin est ): 11.504
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00471
Octanol/air (Koa) model: 0.0783
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.145
Mackay model : 0.274
Octanol/air (Koa) model: 0.862
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 204.8515 E-12 cm3/molecule-sec
Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.627 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.209 (Junge-Pankow, Mackay avg)
0.862 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.594E+004 L/kg (MCI method)
Log Koc: 4.203 (MCI method)
Koc : 702.6 L/kg (Kow method)
Log Koc: 2.847 (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 = 1.902 (BCF = 79.75 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8125 days (HL = 0.0154 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.849 (BCF = 7.07)
Log BAF Arnot-Gobas method (upper trophic) = 0.849 (BAF = 7.07)
log Kow used: 3.39 (estimated)
Volatilization from Water:
Henry LC: 1.88E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.352E+006 hours (2.23E+005 days)
Half-Life from Model Lake : 5.839E+007 hours (2.433E+006 days)
Removal In Wastewater Treatment:
Total removal: 10.76 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 10.60 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 0.000958 1.25 1000
Water 7.59 1.44e+003 1000
Soil 83.2 2.88e+003 1000
Sediment 9.23 1.3e+004 0
Persistence Time: 3.08e+003 hr