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CAS Number: 1593-77-7
SMILES : C1CCCCCCCCCCC1N2CC(C)OC(C)C2
CHEM : Dodemorph
MOL FOR: C18 H35 N1 O1
MOL WT : 281.49
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 5.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 352.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 99.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.16E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00554 (Modified Grain method)
MP (exp database): 71 deg C
BP (exp database): 190 @ 1 mm Hg deg C
VP (exp database): 3.60E-06 mm Hg (4.80E-004 Pa) at 20 deg C
Subcooled liquid VP: 1.03E-005 mm Hg (20 deg C, exp database VP )
: 0.00137 Pa (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.156
log Kow used: 5.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 256.23 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.39E-006 atm-m3/mole (4.45E-001 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: 7.147E-006 atm-m3/mole (7.241E-001 Pa-m3/mole)
VP: 4.16E-005 mm Hg (source: MPBPVP)
WS: 2.16 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.70 (KowWin est)
Log Kaw used: -3.746 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.446
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0609
Biowin2 (Non-Linear Model) : 0.0013
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3137 (weeks-months)
Biowin4 (Primary Survey Model) : 3.1439 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0860
Biowin6 (MITI Non-Linear Model): 0.0214
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.0970
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): 0.00137 Pa (1.03E-005 mm Hg)
Log Koa (Koawin est ): 9.446
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00218
Octanol/air (Koa) model: 0.000685
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0731
Mackay model : 0.149
Octanol/air (Koa) model: 0.052
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 159.6535 E-12 cm3/molecule-sec
Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.804 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.111 (Junge-Pankow, Mackay avg)
0.052 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3357 L/kg (MCI method)
Log Koc: 3.526 (MCI method)
Koc : 3857 L/kg (Kow method)
Log Koc: 3.586 (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 = 3.430 (BCF = 2691 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4671 days (HL = 2.931 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.028 (BCF = 1067)
Log BAF Arnot-Gobas method (upper trophic) = 3.112 (BAF = 1293)
log Kow used: 5.70 (estimated)
Volatilization from Water:
Henry LC: 4.39E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 225.5 hours (9.395 days)
Half-Life from Model Lake : 2600 hours (108.3 days)
Removal In Wastewater Treatment:
Total removal: 90.34 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 89.57 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0718 1.61 1000
Water 17 900 1000
Soil 79.7 1.8e+003 1000
Sediment 3.2 8.1e+003 0
Persistence Time: 1.08e+003 hr