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CAS Number: 850334-50-8
SMILES : C1C2CC3CC1CC(C2)(C3)NC(=O)c4cc(ccc4)O
CHEM :
MOL FOR: C17 H21 N1 O2
MOL WT : 271.36
------------------------------ 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) = 3.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 442.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 185.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.67E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 3.56E-007 (Modified Grain method)
Subcooled liquid VP: 1.28E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.71E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 39.52
log Kow used: 3.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 128.93 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Amides
Phenol Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.55E-013 atm-m3/mole (5.63E-008 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: 2.412E-011 atm-m3/mole (2.444E-006 Pa-m3/mole)
VP: 2.67E-009 mm Hg (source: MPBPVP)
WS: 39.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.79 (KowWin est)
Log Kaw used: -10.644 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.434
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7604
Biowin2 (Non-Linear Model) : 0.7373
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3895 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5479 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3519
Biowin6 (MITI Non-Linear Model): 0.1167
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9687
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): 1.71E-005 Pa (1.28E-007 mm Hg)
Log Koa (Koawin est ): 14.434
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.176
Octanol/air (Koa) model: 66.7
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.864
Mackay model : 0.934
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.9961 E-12 cm3/molecule-sec
Half-Life = 0.274 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.291 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.899 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1124 L/kg (MCI method)
Log Koc: 3.051 (MCI method)
Koc : 399.5 L/kg (Kow method)
Log Koc: 2.601 (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 = 2.168 (BCF = 147.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5335 days (HL = 0.2928 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.018 (BCF = 104.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.018 (BAF = 104.3)
log Kow used: 3.79 (estimated)
Volatilization from Water:
Henry LC: 5.55E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.738E+009 hours (7.241E+007 days)
Half-Life from Model Lake : 1.896E+010 hours (7.899E+008 days)
Removal In Wastewater Treatment:
Total removal: 21.47 percent
Total biodegradation: 0.25 percent
Total sludge adsorption: 21.22 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 3.98e-005 6.58 1000
Water 11.7 900 1000
Soil 87.6 1.8e+003 1000
Sediment 0.733 8.1e+003 0
Persistence Time: 1.83e+003 hr