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CAS Number: 3329-91-7
SMILES : CC1=CC(=O)OC2(C1)CC3CCC2CN3C
CHEM :
MOL FOR: C13 H19 N1 O2
MOL WT : 221.30
------------------------------ 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) = 1.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 340.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 110.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000121 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0161 (Modified Grain method)
MP (exp database): 54.5 deg C
Subcooled liquid VP: 0.000226 mm Hg (25 deg C, Mod-Grain method)
: 0.0302 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.407e+004
log Kow used: 1.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2978.2 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.98E-008 atm-m3/mole (4.03E-003 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: 1.464E-009 atm-m3/mole (1.483E-004 Pa-m3/mole)
VP: 0.000121 mm Hg (source: MPBPVP)
WS: 2.41E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.35 (KowWin est)
Log Kaw used: -5.789 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.139
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4272
Biowin2 (Non-Linear Model) : 0.4999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3834 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3160 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5108
Biowin6 (MITI Non-Linear Model): 0.2960
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1550
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): 0.0301 Pa (0.000226 mm Hg)
Log Koa (Koawin est ): 7.139
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.96E-005
Octanol/air (Koa) model: 3.38E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00358
Mackay model : 0.0079
Octanol/air (Koa) model: 0.00027
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 84.7936 E-12 cm3/molecule-sec
Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.514 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):
0.00574 (Junge-Pankow, Mackay avg)
0.00027 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 93.74 L/kg (MCI method)
Log Koc: 1.972 (MCI method)
Koc : 16.04 L/kg (Kow method)
Log Koc: 1.205 (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 = 0.560 (BCF = 3.634 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7871 days (HL = 0.01633 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.239 (BCF = 1.733)
Log BAF Arnot-Gobas method (upper trophic) = 0.239 (BAF = 1.733)
log Kow used: 1.35 (estimated)
Volatilization from Water:
Henry LC: 3.98E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.189E+004 hours (911.9 days)
Half-Life from Model Lake : 2.389E+005 hours (9953 days)
Removal In Wastewater Treatment:
Total removal: 1.94 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.84 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 0.0699 1.67 1000
Water 23.4 900 1000
Soil 76.4 1.8e+003 1000
Sediment 0.15 8.1e+003 0
Persistence Time: 994 hr