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CAS Number: 61788-46-3


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

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