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CAS Number: 5550-20-9
SMILES : COC1CC23C(=CC1O)CCN2CCc4cc5c(cc34)OCO5
CHEM :
MOL FOR: C18 H21 N1 O4
MOL WT : 315.37
------------------------------ 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) = 1.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 428.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 179.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.74E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 8.99E-008 (Modified Grain method)
Subcooled liquid VP: 2.7E-008 mm Hg (25 deg C, Mod-Grain method)
: 3.6E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7836
log Kow used: 1.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1313.7 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Vinyl/Allyl Alcohols
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.89E-016 atm-m3/mole (7.99E-011 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: 3.569E-014 atm-m3/mole (3.617E-009 Pa-m3/mole)
VP: 6.74E-010 mm Hg (source: MPBPVP)
WS: 7.84E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.30 (KowWin est)
Log Kaw used: -13.491 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.791
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3381
Biowin2 (Non-Linear Model) : 0.0658
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9955 (months )
Biowin4 (Primary Survey Model) : 3.1567 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4006
Biowin6 (MITI Non-Linear Model): 0.0840
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3284
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): 3.6E-006 Pa (2.7E-008 mm Hg)
Log Koa (Koawin est ): 14.791
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.833
Octanol/air (Koa) model: 152
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.968
Mackay model : 0.985
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 198.5815 E-12 cm3/molecule-sec
Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.646 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
0.977 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 183.1 L/kg (MCI method)
Log Koc: 2.263 (MCI method)
Koc : 15.44 L/kg (Kow method)
Log Koc: 1.189 (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 = 0.527 (BCF = 3.363 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7406 days (HL = 0.01817 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.231 (BCF = 1.704)
Log BAF Arnot-Gobas method (upper trophic) = 0.231 (BAF = 1.704)
log Kow used: 1.30 (estimated)
Volatilization from Water:
Henry LC: 7.89E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.318E+012 hours (5.491E+010 days)
Half-Life from Model Lake : 1.438E+013 hours (5.99E+011 days)
Removal In Wastewater Treatment:
Total removal: 1.93 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.83 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 1.77e-007 0.959 1000
Water 13.1 1.44e+003 1000
Soil 86.8 2.88e+003 1000
Sediment 0.151 1.3e+004 0
Persistence Time: 2.48e+003 hr