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CAS Num: 000051-67-2
SMILES : NCCc1ccc(O)cc1
CHEM : Tyramine
MOL FOR: C8 H11 N1 O1
MOL WT : 137.18
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 0.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 258.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 60.21 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000247 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0329 (Modified Grain method)
MP (exp database): 164.5 deg C
BP (exp database): 205-207 @ 25 mm Hg deg C
Subcooled liquid VP: 0.00673 mm Hg (25 deg C, Mod-Grain method)
: 0.898 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.169e+005
log Kow used: 0.86 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1.04e+004 mg/L (15 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.2548e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Phenols
Phenol Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.45E-011 atm-m3/mole (8.56E-006 Pa-m3/mole)
Group Method: 2.23E-011 atm-m3/mole (2.26E-006 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: 7.227E-011 atm-m3/mole (7.323E-006 Pa-m3/mole)
VP: 0.000247 mm Hg (source: MPBPVP)
WS: 6.17E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.86 (KowWin est)
Log Kaw used: -8.462 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.322
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0065
Biowin2 (Non-Linear Model) : 0.9748
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9020 (weeks )
Biowin4 (Primary Survey Model) : 3.6643 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4281
Biowin6 (MITI Non-Linear Model): 0.3905
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6166
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): 0.897 Pa (0.00673 mm Hg)
Log Koa (Koawin est ): 9.322
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.34E-006
Octanol/air (Koa) model: 0.000515
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000121
Mackay model : 0.000267
Octanol/air (Koa) model: 0.0396
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 73.5760 E-12 cm3/molecule-sec
Half-Life = 0.145 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.744 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000194 (Junge-Pankow, Mackay avg)
0.0396 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 639.9 L/kg (MCI method)
Log Koc: 2.806 (MCI method)
Koc : 35.14 L/kg (Kow method)
Log Koc: 1.546 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1878 days (HL = 0.0649 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.158 (BCF = 1.438)
Log BAF Arnot-Gobas method (upper trophic) = 0.158 (BAF = 1.438)
log Kow used: 0.86 (estimated)
Volatilization from Water:
Henry LC: 2.23E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.075E+007 hours (1.281E+006 days)
Half-Life from Model Lake : 3.355E+008 hours (1.398E+007 days)
Removal In Wastewater Treatment:
Total removal: 1.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 0.000391 3.49 1000
Water 16.5 360 1000
Soil 83.1 720 1000
Sediment 0.399 3.24e+003 0
Persistence Time: 778 hr