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CAS Num: 000087-29-6

SMILES : O=C(OCC=Cc(cccc1)c1)c(c(N)ccc2)c2

CHEM : 2-Propen-1-ol, 3-phenyl-, 2-aminobenzoate

MOL FOR: C16 H15 N1 O2

MOL WT : 253.30

------------------------------ 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) = 4.74

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

Boiling Pt (deg C): 389.38 (Adapted Stein & Brown method)

Melting Pt (deg C): 136.73 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.95E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000926 (Modified Grain method)

MP (exp database): 61 deg C

Subcooled liquid VP: 1.5E-005 mm Hg (25 deg C, Mod-Grain method)

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

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 2.031

log Kow used: 4.74 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6.5542 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Anilines (Aromatic Amines)


Vinyl/Allyl Esters

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

Bond Method : 7.21E-010 atm-m3/mole (7.31E-005 Pa-m3/mole)

Group Method: 1.77E-010 atm-m3/mole (1.80E-005 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: 1.141E-006 atm-m3/mole (1.156E-001 Pa-m3/mole)

VP: 6.95E-006 mm Hg (source: MPBPVP)

WS: 2.03 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.74 (KowWin est)

Log Kaw used: -7.531 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.271

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6955

Biowin2 (Non-Linear Model) : 0.9672

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6667 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6078 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2804

Biowin6 (MITI Non-Linear Model): 0.1193

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0316

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): 0.002 Pa (1.5E-005 mm Hg)

Log Koa (Koawin est ): 12.271

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

Mackay model : 0.0015

Octanol/air (Koa) model: 0.458

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0514

Mackay model : 0.107

Octanol/air (Koa) model: 0.973

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 94.5260 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 102.1260 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.358 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.257 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.0793 (Junge-Pankow, Mackay avg)

0.973 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4104 L/kg (MCI method)

Log Koc: 3.613 (MCI method)

Koc : 2882 L/kg (Kow method)

Log Koc: 3.460 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 1.083E-001 L/mol-sec

Kb Half-Life at pH 8: 74.060 days

Kb Half-Life at pH 7: 2.028 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.794 (BCF = 622.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6187 days (HL = 0.2406 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.002 (BCF = 100.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.002 (BAF = 100.4)

log Kow used: 4.74 (estimated)

Volatilization from Water:

Henry LC: 1.77E-010 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 5.265E+006 hours (2.194E+005 days)

Half-Life from Model Lake : 5.743E+007 hours (2.393E+006 days)

Removal In Wastewater Treatment:

Total removal: 67.79 percent

Total biodegradation: 0.61 percent

Total sludge adsorption: 67.18 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 0.00127 1.62 1000

Water 11.1 900 1000

Soil 86.3 1.8e+003 1000

Sediment 2.6 8.1e+003 0

Persistence Time: 1.86e+003 hr

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