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CAS Number: 94-07-5

SMILES : c1cc(O)ccc1C(O)CNC

CHEM : Synephrine

MOL FOR: C9 H13 N1 O2

MOL WT : 167.21

------------------------------ 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) = -0.21

Log Kow (Exper. database match) = -0.45

Exper. Ref: HANSCH,C ET AL. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 306.52 (Adapted Stein & Brown method)

Melting Pt (deg C): 87.65 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.92E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000256 (Modified Grain method)

MP (exp database): 184.5 deg C

Subcooled liquid VP: 8.87E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.0118 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 1e+006

log Kow used: -0.45 (expkow database)

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

Phenols

Benzyl Alcohols

Phenol Amines

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 6.78E-015 atm-m3/mole (6.87E-010 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: 4.224E-013 atm-m3/mole (4.280E-008 Pa-m3/mole)

VP: 1.92E-006 mm Hg (source: MPBPVP)

WS: 1E+006 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: -0.45 (exp database)

Log Kaw used: -12.557 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.107

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0963

Biowin2 (Non-Linear Model) : 0.9775

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0704 (weeks )

Biowin4 (Primary Survey Model) : 3.8189 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5463

Biowin6 (MITI Non-Linear Model): 0.5246

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8246

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): 0.0118 Pa (8.87E-005 mm Hg)

Log Koa (Koawin est ): 12.107

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.000254

Octanol/air (Koa) model: 0.314

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00908

Mackay model : 0.0199

Octanol/air (Koa) model: 0.962

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 123.6857 E-12 cm3/molecule-sec

Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.038 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0145 (Junge-Pankow, Mackay avg)

0.962 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 56.26 L/kg (MCI method)

Log Koc: 1.750 (MCI method)

Koc : 2.444 L/kg (Kow method)

Log Koc: 0.388 (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) = -1.7876 days (HL = 0.01631 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.042 (BCF = 0.908)

Log BAF Arnot-Gobas method (upper trophic) = -0.042 (BAF = 0.908)

log Kow used: -0.45 (expkow database)

Volatilization from Water:

Henry LC: 6.78E-015 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.117E+011 hours (4.653E+009 days)

Half-Life from Model Lake : 1.218E+012 hours (5.076E+010 days)

Removal In Wastewater Treatment:

Total removal: 1.85 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 1.42e-007 2.08 1000

Water 21.4 360 1000

Soil 78.5 720 1000

Sediment 0.0885 3.24e+003 0

Persistence Time: 724 hr

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