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CAS Number: 111-68-2
SMILES : NCCCCCCC
CHEM : 1-Heptanamine
MOL FOR: C7 H17 N1
MOL WT : 115.22
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 2.31
Log Kow (Exper. database match) = 2.57
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 157.07 (Adapted Stein & Brown method)
Melting Pt (deg C): -21.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.03 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 404 (Mean VP of Antoine & Grain methods)
MP (exp database): -18 deg C
BP (exp database): 156 deg C
VP (exp database): 2.74E+00 mm Hg (3.65E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6791
log Kow used: 2.57 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5407.1 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.15E-005 atm-m3/mole (4.20E+000 Pa-m3/mole)
Group Method: 4.88E-005 atm-m3/mole (4.95E+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: 6.764E-005 atm-m3/mole (6.854E+000 Pa-m3/mole)
VP: 3.03 mm Hg (source: MPBPVP)
WS: 6.79E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.57 (exp database)
Log Kaw used: -2.770 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.340
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9550
Biowin2 (Non-Linear Model) : 0.9870
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2673 (days-weeks )
Biowin4 (Primary Survey Model) : 3.9939 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6996
Biowin6 (MITI Non-Linear Model): 0.8192
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7720
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): 365 Pa (2.74 mm Hg)
Log Koa (Koawin est ): 5.340
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.21E-009
Octanol/air (Koa) model: 5.37E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.97E-007
Mackay model : 6.57E-007
Octanol/air (Koa) model: 4.3E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.6523 E-12 cm3/molecule-sec
Half-Life = 0.277 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.321 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.77E-007 (Junge-Pankow, Mackay avg)
4.3E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 267.6 L/kg (MCI method)
Log Koc: 2.428 (MCI method)
Koc : 211.3 L/kg (Kow method)
Log Koc: 2.325 (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 v3.00):
Log BCF from regression-based method = 1.363 (BCF = 23.05 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2116 days (HL = 0.6144 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.534 (BCF = 34.2)
Log BAF Arnot-Gobas method (upper trophic) = 1.534 (BAF = 34.2)
log Kow used: 2.57 (expkow database)
Volatilization from Water:
Henry LC: 4.88E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 13.97 hours
Half-Life from Model Lake : 242.4 hours (10.1 days)
Removal In Wastewater Treatment:
Total removal: 5.77 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.15 percent
Total to Air: 2.52 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.21 6.64 1000
Water 26.9 208 1000
Soil 71.7 416 1000
Sediment 0.253 1.87e+003 0
Persistence Time: 268 hr