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CAS Number: 15520-05-5
SMILES : OCCN(CCCCCCCC)CCO
CHEM : Ethanol, 2,2'-(octylimino)bis-
MOL FOR: C12 H27 N1 O2
MOL WT : 217.35
------------------------------ 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) = 1.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 339.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 95.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.06E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000141 (Modified Grain method)
Subcooled liquid VP: 5.09E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000678 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8055
log Kow used: 1.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 33474 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.25E-010 atm-m3/mole (6.34E-005 Pa-m3/mole)
Group Method: 2.34E-013 atm-m3/mole (2.37E-008 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: 3.763E-011 atm-m3/mole (3.813E-006 Pa-m3/mole)
VP: 1.06E-006 mm Hg (source: MPBPVP)
WS: 8.06E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.94 (KowWin est)
Log Kaw used: -7.593 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.533
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8647
Biowin2 (Non-Linear Model) : 0.8555
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0823 (weeks )
Biowin4 (Primary Survey Model) : 3.7741 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8469
Biowin6 (MITI Non-Linear Model): 0.8969
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0847
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.000679 Pa (5.09E-006 mm Hg)
Log Koa (Koawin est ): 9.533
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00442
Octanol/air (Koa) model: 0.000838
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.138
Mackay model : 0.261
Octanol/air (Koa) model: 0.0628
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 114.7552 E-12 cm3/molecule-sec
Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.118 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.199 (Junge-Pankow, Mackay avg)
0.0628 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 14.3 L/kg (MCI method)
Log Koc: 1.155 (MCI method)
Koc : 12.88 L/kg (Kow method)
Log Koc: 1.110 (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 = 0.944 (BCF = 8.788 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8604 days (HL = 0.01379 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.477 (BCF = 3)
Log BAF Arnot-Gobas method (upper trophic) = 0.477 (BAF = 3)
log Kow used: 1.94 (estimated)
Volatilization from Water:
Henry LC: 6.25E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.381E+006 hours (5.754E+004 days)
Half-Life from Model Lake : 1.507E+007 hours (6.278E+005 days)
Removal In Wastewater Treatment:
Total removal: 2.19 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.10 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 0.0144 2.24 1000
Water 29 360 1000
Soil 70.9 720 1000
Sediment 0.0706 3.24e+003 0
Persistence Time: 634 hr