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CAS Number: 61788-46-3
SMILES : CCCCCCCCCCCCN
CHEM : Amines, coco alkyl
MOL FOR: C12 H27 N1
MOL WT : 185.36
------------------------------ 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) = 4.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 254.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 35.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00638 (Modified Grain method)
VP (Pa, 25 deg C) : 0.85 (Modified Grain method)
MP (exp database): 69.5 deg C
BP (exp database): 259 deg C
VP (exp database): 8.05E-03 mm Hg (1.07E+000 Pa) at 25 deg C
Subcooled liquid VP: 0.0222 mm Hg (25 deg C, exp database VP )
: 2.96 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 45.13
log Kow used: 4.76 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 78 mg/L (25 deg C)
Exper. Ref: YAWS,CL ET AL. (2001)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17.962 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.71E-004 atm-m3/mole (1.73E+001 Pa-m3/mole)
Group Method: 2.74E-004 atm-m3/mole (2.78E+001 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: 3.448E-005 atm-m3/mole (3.494E+000 Pa-m3/mole)
VP: 0.00638 mm Hg (source: MPBPVP)
WS: 45.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.76 (KowWin est)
Log Kaw used: -2.155 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.915
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9216
Biowin2 (Non-Linear Model) : 0.9655
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1123 (weeks )
Biowin4 (Primary Survey Model) : 3.8927 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7380
Biowin6 (MITI Non-Linear Model): 0.8367
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9020
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): 2.96 Pa (0.0222 mm Hg)
Log Koa (Koawin est ): 6.915
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.01E-006
Octanol/air (Koa) model: 2.02E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.66E-005
Mackay model : 8.11E-005
Octanol/air (Koa) model: 0.000161
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 45.7176 E-12 cm3/molecule-sec
Half-Life = 0.234 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.807 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.88E-005 (Junge-Pankow, Mackay avg)
0.000161 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5380 L/kg (MCI method)
Log Koc: 3.731 (MCI method)
Koc : 3437 L/kg (Kow method)
Log Koc: 3.536 (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 = 1.436 (BCF = 27.27 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4037 days (HL = 2.533 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.948 (BCF = 886.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.956 (BAF = 902.8)
log Kow used: 4.76 (estimated)
Volatilization from Water:
Henry LC: 0.000274 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.298 hours
Half-Life from Model Lake : 161.1 hours (6.71 days)
Removal In Wastewater Treatment:
Total removal: 70.40 percent
Total biodegradation: 0.59 percent
Total sludge adsorption: 66.52 percent
Total to Air: 3.29 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.751 5.62 1000
Water 17.9 360 1000
Soil 78.4 720 1000
Sediment 2.95 3.24e+003 0
Persistence Time: 437 hr