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CAS Number: 617-89-0
SMILES : c1c(CN)occ1
CHEM : 2-Furanmethanamine
MOL FOR: C5 H7 N1 O1
MOL WT : 97.12
------------------------------ 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) = 0.44
Log Kow (Exper. database match) = 0.37
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 146.42 (Adapted Stein & Brown method)
Melting Pt (deg C): -8.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.94 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 658 (Mean VP of Antoine & Grain methods)
BP (exp database): 145.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.865e+005
log Kow used: 0.37 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.0502e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Benzyl Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.10E-007 atm-m3/mole (6.18E-002 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: 1.076E-006 atm-m3/mole (1.091E-001 Pa-m3/mole)
VP: 4.94 mm Hg (source: MPBPVP)
WS: 5.87E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.37 (exp database)
Log Kaw used: -4.603 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.973
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8551
Biowin2 (Non-Linear Model) : 0.9393
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0090 (weeks )
Biowin4 (Primary Survey Model) : 3.7509 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4255
Biowin6 (MITI Non-Linear Model): 0.4190
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7197
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): 604 Pa (4.53 mm Hg)
Log Koa (Koawin est ): 4.973
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.97E-009
Octanol/air (Koa) model: 2.31E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.79E-007
Mackay model : 3.97E-007
Octanol/air (Koa) model: 1.85E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 130.3226 E-12 cm3/molecule-sec
Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.985 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.88E-007 (Junge-Pankow, Mackay avg)
1.85E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 150 L/kg (MCI method)
Log Koc: 2.176 (MCI method)
Koc : 12.82 L/kg (Kow method)
Log Koc: 1.108 (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) = -1.1601 days (HL = 0.06917 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.032 (BCF = 1.076)
Log BAF Arnot-Gobas method (upper trophic) = 0.032 (BAF = 1.076)
log Kow used: 0.37 (expkow database)
Volatilization from Water:
Henry LC: 6.1E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 946.9 hours (39.45 days)
Half-Life from Model Lake : 1.041E+004 hours (433.8 days)
Removal In Wastewater Treatment:
Total removal: 1.89 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.206 1.97 1000
Water 27.1 360 1000
Soil 72.5 720 1000
Sediment 0.209 3.24e+003 0
Persistence Time: 447 hr