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CAS Number: 26116-12-1
SMILES : C(CC1)N(CC)C1CN
CHEM : 2-PYRROLIDINEMETHANAMINE, 1-ETHYL-
MOL FOR: C7 H16 N2
MOL WT : 128.22
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 0.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 189.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 29.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.515 (Modified Grain method)
VP (Pa, 25 deg C) : 68.6 (Modified Grain method)
Subcooled liquid VP: 0.562 mm Hg (25 deg C, Mod-Grain method)
: 74.9 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.819e+005
log Kow used: 0.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.15E-009 atm-m3/mole (5.21E-004 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.803E-007 atm-m3/mole (1.827E-002 Pa-m3/mole)
VP: 0.515 mm Hg (source: MPBPVP)
WS: 4.82E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.35 (KowWin est)
Log Kaw used: -6.677 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.027
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6351
Biowin2 (Non-Linear Model) : 0.5187
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6855 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4180 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4500
Biowin6 (MITI Non-Linear Model): 0.3012
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4097
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): 74.9 Pa (0.562 mm Hg)
Log Koa (Koawin est ): 7.027
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4E-008
Octanol/air (Koa) model: 2.61E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.45E-006
Mackay model : 3.2E-006
Octanol/air (Koa) model: 0.000209
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 132.6533 E-12 cm3/molecule-sec
Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.968 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.32E-006 (Junge-Pankow, Mackay avg)
0.000209 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 107.8 L/kg (MCI method)
Log Koc: 2.032 (MCI method)
Koc : 10.75 L/kg (Kow method)
Log Koc: 1.032 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5408 days (HL = 0.02878 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.008 (BCF = 1.019)
Log BAF Arnot-Gobas method (upper trophic) = 0.008 (BAF = 1.019)
log Kow used: 0.35 (estimated)
Volatilization from Water:
Henry LC: 5.15E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.287E+005 hours (5364 days)
Half-Life from Model Lake : 1.404E+006 hours (5.852E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.03 1.94 1000
Water 19.1 900 1000
Soil 80.8 1.8e+003 1000
Sediment 0.135 8.1e+003 0
Persistence Time: 1.32e+003 hr