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CAS Number: 118134-30-8
SMILES : C1CC(C(C)(C)C)CCC12(OCC(CN(CC)CCC)O2)
CHEM : KWG 4168
MOL FOR: C18 H35 N1 O2
MOL WT : 297.49
------------------------------ 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) = 5.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 338.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 105.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000242 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0322 (Modified Grain method)
MP (exp database): < 25 deg C
VP (exp database): 1.28E-04 mm Hg (1.71E-002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.567
log Kow used: 5.51 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 470 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (1997); pH 7
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 24.888 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.94E-007 atm-m3/mole (1.97E-002 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 1.07E-07 atm-m3/mole (1.08E-002 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.690E-005 atm-m3/mole (3.739E+000 Pa-m3/mole)
VP: 0.000242 mm Hg (source: MPBPVP)
WS: 2.57 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.51 (KowWin est)
Log Kaw used: -5.359 (exp database)
Log Koa (KOAWIN v1.10 estimate): 10.869
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.6619
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8454 (months )
Biowin4 (Primary Survey Model) : 2.8042 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2037
Biowin6 (MITI Non-Linear Model): 0.0271
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.2368
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): 0.0171 Pa (0.000128 mm Hg)
Log Koa (Koawin est ): 10.869
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000176
Octanol/air (Koa) model: 0.0182
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00631
Mackay model : 0.0139
Octanol/air (Koa) model: 0.592
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 128.4607 E-12 cm3/molecule-sec
Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.999 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0101 (Junge-Pankow, Mackay avg)
0.592 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2347 L/kg (MCI method)
Log Koc: 3.370 (MCI method)
Koc : 5325 L/kg (Kow method)
Log Koc: 3.726 (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 = 3.300 (BCF = 1995 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4425 days (HL = 2.77 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.016 (BCF = 1036)
Log BAF Arnot-Gobas method (upper trophic) = 3.065 (BAF = 1163)
log Kow used: 5.51 (estimated)
Volatilization from Water:
Henry LC: 1.07E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 9439 hours (393.3 days)
Half-Life from Model Lake : 1.031E+005 hours (4297 days)
Removal In Wastewater Treatment:
Total removal: 88.41 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 87.66 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 0.0515 2 1000
Water 13.5 1.44e+003 1000
Soil 84.3 2.88e+003 1000
Sediment 2.18 1.3e+004 0
Persistence Time: 1.7e+003 hr