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CAS Number: 108-18-9
SMILES : N(C(C)C)C(C)C
CHEM : 2-Propanamine, N-(1-methylethyl)-
MOL FOR: C6 H15 N1
MOL WT : 101.19
------------------------------ 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) = 1.64
Log Kow (Exper. database match) = 1.40
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 87.98 (Adapted Stein & Brown method)
Melting Pt (deg C): -77.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.659 (Modified Grain method)
VP (Pa, 25 deg C) : 87.8 (Modified Grain method)
MP (exp database): 216-218 deg C
BP (exp database): 83.9 deg C
VP (exp database): 7.94E+01 mm Hg (1.06E+004 Pa) at 25 deg C
Subcooled liquid VP: 6.15E+003 mm Hg (25 deg C, exp database VP )
: 8.2E+005 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.531e+004
log Kow used: 1.40 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.1e+005 mg/L (25 deg C)
Exper. Ref: PARRISH,CF (1983)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1167e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.17E-005 atm-m3/mole (5.24E+000 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 9.60E-05 atm-m3/mole (9.73E+000 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: 1.165E-006 atm-m3/mole (1.181E-001 Pa-m3/mole)
VP: 0.659 mm Hg (source: MPBPVP)
WS: 7.53E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.40 (exp database)
Log Kaw used: -2.406 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.806
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8532
Biowin2 (Non-Linear Model) : 0.9359
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0000 (weeks )
Biowin4 (Primary Survey Model) : 3.7450 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3447
Biowin6 (MITI Non-Linear Model): 0.3096
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3634
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): 8.2E+005 Pa (6.15E+003 mm Hg)
Log Koa (Koawin est ): 3.806
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.66E-012
Octanol/air (Koa) model: 1.57E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.32E-010
Mackay model : 2.93E-010
Octanol/air (Koa) model: 1.26E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 99.7531 E-12 cm3/molecule-sec
Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.287 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.12E-010 (Junge-Pankow, Mackay avg)
1.26E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 63.66 L/kg (MCI method)
Log Koc: 1.804 (MCI method)
Koc : 45.28 L/kg (Kow method)
Log Koc: 1.656 (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 = 0.591 (BCF = 3.897 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3616 days (HL = 0.4349 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.531 (BCF = 3.399)
Log BAF Arnot-Gobas method (upper trophic) = 0.531 (BAF = 3.399)
log Kow used: 1.40 (expkow database)
Volatilization from Water:
Henry LC: 9.6E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 7.161 hours
Half-Life from Model Lake : 162.5 hours (6.77 days)
Removal In Wastewater Treatment:
Total removal: 6.58 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 percent
Total to Air: 4.71 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.472 2.57 1000
Water 28.8 360 1000
Soil 70.6 720 1000
Sediment 0.128 3.24e+003 0
Persistence Time: 352 hr