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CAS Number: 1145869-22-2
SMILES : C1C2CC3CC1CC(C2)(C3)NC(=O)c4cc(c(cc4)O)O
CHEM :
MOL FOR: C17 H21 N1 O3
MOL WT : 287.36
------------------------------ 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) = 3.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 477.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 202.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.54E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 4.72E-009 (Modified Grain method)
Subcooled liquid VP: 2.63E-009 mm Hg (25 deg C, Mod-Grain method)
: 3.51E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 82.28
log Kow used: 3.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 788.96 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides
Phenols, Poly
Phenol Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.78E-017 atm-m3/mole (5.85E-012 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: 1.627E-013 atm-m3/mole (1.648E-008 Pa-m3/mole)
VP: 3.54E-011 mm Hg (source: MPBPVP)
WS: 82.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.31 (KowWin est)
Log Kaw used: -14.627 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.937
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8686
Biowin2 (Non-Linear Model) : 0.8473
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4106 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5645 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3603
Biowin6 (MITI Non-Linear Model): 0.1074
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7926
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): 3.51E-007 Pa (2.63E-009 mm Hg)
Log Koa (Koawin est ): 17.937
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.56
Octanol/air (Koa) model: 2.12E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.997
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 46.0036 E-12 cm3/molecule-sec
Half-Life = 0.233 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.790 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.998 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1473 L/kg (MCI method)
Log Koc: 3.168 (MCI method)
Koc : 318.3 L/kg (Kow method)
Log Koc: 2.503 (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 = 1.851 (BCF = 71 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4612 days (HL = 0.03458 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.150 (BCF = 14.14)
Log BAF Arnot-Gobas method (upper trophic) = 1.150 (BAF = 14.14)
log Kow used: 3.31 (estimated)
Volatilization from Water:
Henry LC: 5.78E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.717E+013 hours (7.155E+011 days)
Half-Life from Model Lake : 1.873E+014 hours (7.805E+012 days)
Removal In Wastewater Treatment:
Total removal: 9.38 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 9.23 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 1.93e-007 5.58 1000
Water 11.5 900 1000
Soil 87.5 1.8e+003 1000
Sediment 0.952 8.1e+003 0
Persistence Time: 1.85e+003 hr