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CAS Number: 102-70-5
SMILES : N(CC=C)(CC=C)CC=C
CHEM : 2-Propen-1-amine, N,N-di-2-propenyl-
MOL FOR: C9 H15 N1
MOL WT : 137.23
------------------------------ 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) = 2.58
Log Kow (Exper. database match) = 2.59
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 159.16 (Adapted Stein & Brown method)
Melting Pt (deg C): -37.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.609 (Modified Grain method)
VP (Pa, 25 deg C) : 81.2 (Modified Grain method)
MP (exp database): 94 deg C
BP (exp database): 155.5 deg C
VP (exp database): 3.64E+00 mm Hg (4.85E+002 Pa) at 25 deg C
Subcooled liquid VP: 17.5 mm Hg (25 deg C, exp database VP )
: 2.34E+003 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5377
log Kow used: 2.59 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2500 mg/L (25 deg C)
Exper. Ref: CLAYTON,DJ & CLAYTON,FE (1993)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1619.9 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.27E-005 atm-m3/mole (8.38E+000 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 2.63E-04 atm-m3/mole (2.66E+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: 2.045E-005 atm-m3/mole (2.072E+000 Pa-m3/mole)
VP: 0.609 mm Hg (source: MPBPVP)
WS: 5.38E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.59 (exp database)
Log Kaw used: -1.969 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.559
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4770
Biowin2 (Non-Linear Model) : 0.2382
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6411 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3618 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4230
Biowin6 (MITI Non-Linear Model): 0.3251
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8225
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): 2.33E+003 Pa (17.5 mm Hg)
Log Koa (Koawin est ): 4.559
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.29E-009
Octanol/air (Koa) model: 8.89E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.64E-008
Mackay model : 1.03E-007
Octanol/air (Koa) model: 7.11E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 170.9586 E-12 cm3/molecule-sec
Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.751 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 3.600000 E-17 cm3/molecule-sec
Half-Life = 0.318 Days (at 7E11 mol/cm3)
Half-Life = 7.640 Hrs
Fraction sorbed to airborne particulates (phi):
7.46E-008 (Junge-Pankow, Mackay avg)
7.11E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 307.5 L/kg (MCI method)
Log Koc: 2.488 (MCI method)
Koc : 196 L/kg (Kow method)
Log Koc: 2.292 (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 = 1.376 (BCF = 23.76 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9137 days (HL = 0.122 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.336 (BCF = 21.67)
Log BAF Arnot-Gobas method (upper trophic) = 1.336 (BAF = 21.67)
log Kow used: 2.59 (expkow database)
Volatilization from Water:
Henry LC: 0.000263 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 3.803 hours
Half-Life from Model Lake : 139.7 hours (5.822 days)
Removal In Wastewater Treatment:
Total removal: 13.96 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.04 percent
Total to Air: 10.83 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.142 1.25 1000
Water 16.2 900 1000
Soil 83.4 1.8e+003 1000
Sediment 0.281 8.1e+003 0
Persistence Time: 709 hr