SMILES : NCCc(cccc1)c1
CHEM : Benzeneethanamine
CAS NUM: 000064-04-0
MOL FOR: C8 H11 N1
MOL WT : 121.18
------------------------------ EPI SUMMARY (v3.20) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.34
Log Kow (Exper. database match) = 1.41
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 203.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 10.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.409 (Mean VP of Antoine & Grain methods)
MP (exp database): -60 deg C
BP (exp database): 197.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.325e+004
log Kow used: 1.41 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10115 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.12E-007 atm-m3/mole
Group Method: 1.81E-007 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.031E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.41 (exp database)
Log Kaw used: -4.479 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.889
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0264
Biowin2 (Non-Linear Model) : 0.9916
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9030 (weeks )
Biowin4 (Primary Survey Model) : 3.6525 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4197
Biowin6 (MITI Non-Linear Model): 0.4130
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6586
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): 49.7 Pa (0.373 mm Hg)
Log Koa (Koawin est ): 5.889
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.03E-008
Octanol/air (Koa) model: 1.9E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.18E-006
Mackay model : 4.83E-006
Octanol/air (Koa) model: 1.52E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 37.6779 E-12 cm3/molecule-sec
Half-Life = 0.284 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.407 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 3.5E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 717.5
Log Koc: 2.856
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.386 (BCF = 2.431)
log Kow used: 1.41 (expkow database)
Volatilization from Water:
Henry LC: 1.81E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5344 hours (222.7 days)
Half-Life from Model Lake : 3.895E+004 hours (1623 days)
Removal In Wastewater Treatment:
Total removal: 1.96 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.86 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.684 6.81 1000
Water 38 360 1000
Soil 61.3 720 1000
Sediment 0.0863 3.24e+003 0
Persistence Time: 406 hr