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CAS Number: 6871-67-6
SMILES : CN1(H)(CCc2cc(c(cc2C1Cc3ccc(cc3)O)OC)O)C
CHEM :
MOL FOR: C19 H25 N1 O3
MOL WT : 315.42
------------------------------ 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) = 2.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 596.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 257.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.25E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 3E-013 (Modified Grain method)
Subcooled liquid VP: 7.81E-013 mm Hg (25 deg C, Mod-Grain method)
: 1.04E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 500.2
log Kow used: 2.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.2059 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.10E-025 atm-m3/mole (7.20E-020 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: 1.867E-018 atm-m3/mole (1.892E-013 Pa-m3/mole)
VP: 2.25E-015 mm Hg (source: MPBPVP)
WS: 500 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.20 (KowWin est)
Log Kaw used: -22.537 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 24.737
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0703
Biowin2 (Non-Linear Model) : 0.9770
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4071 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4121 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0373
Biowin6 (MITI Non-Linear Model): 0.0476
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4040
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): 1.04E-010 Pa (7.81E-013 mm Hg)
Log Koa (Koawin est ): 24.737
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.88E+004
Octanol/air (Koa) model: 1.34E+012
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 165.6182 E-12 cm3/molecule-sec
Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.775 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.633E+004 L/kg (MCI method)
Log Koc: 4.560 (MCI method)
Koc : 278.3 L/kg (Kow method)
Log Koc: 2.444 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3923 days (HL = 0.04052 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.871 (BCF = 7.434)
Log BAF Arnot-Gobas method (upper trophic) = 0.871 (BAF = 7.434)
log Kow used: 2.20 (estimated)
Volatilization from Water:
Henry LC: 7.1E-025 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.465E+021 hours (6.102E+019 days)
Half-Life from Model Lake : 1.598E+022 hours (6.657E+020 days)
Removal In Wastewater Treatment:
Total removal: 2.48 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.38 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 8.79e-012 1.55 1000
Water 8.38 900 1000
Soil 74.5 1.8e+003 1000
Sediment 17.2 8.1e+003 0
Persistence Time: 2.21e+003 hr