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CAS Num: 007149-26-0

SMILES : O=C(OC(C=C)(CCC=C(C)C)C)c(c(N)ccc1)c1

CHEM : 1,6-Octadien-3-ol, 3,7-dimethyl-, 2-aminobenzoate

MOL FOR: C17 H23 N1 O2

MOL WT : 273.38

------------------------------ 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) = 6.28

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

Boiling Pt (deg C): 370.83 (Adapted Stein & Brown method)

Melting Pt (deg C): 120.02 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.8E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00064 (Modified Grain method)

Subcooled liquid VP: 4.21E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00561 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.076

log Kow used: 6.28 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.4036 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Anilines (Aromatic Amines)

Esters

Vinyl/Allyl Esters

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

Bond Method : 1.22E-007 atm-m3/mole (1.23E-002 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: 2.272E-005 atm-m3/mole (2.302E+000 Pa-m3/mole)

VP: 4.8E-006 mm Hg (source: MPBPVP)

WS: 0.076 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.28 (KowWin est)

Log Kaw used: -5.302 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.582

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.3739

Biowin2 (Non-Linear Model) : 0.3956

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3882 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4205 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3102

Biowin6 (MITI Non-Linear Model): 0.0966

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4667

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): 0.00561 Pa (4.21E-005 mm Hg)

Log Koa (Koawin est ): 11.582

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

Mackay model : 0.000534

Octanol/air (Koa) model: 0.0938

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0189

Mackay model : 0.041

Octanol/air (Koa) model: 0.882

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 214.3307 E-12 cm3/molecule-sec

Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.599 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.174999 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.222 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.03 (Junge-Pankow, Mackay avg)

0.882 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4661 L/kg (MCI method)

Log Koc: 3.668 (MCI method)

Koc : 2.049E+004 L/kg (Kow method)

Log Koc: 4.312 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.440E-002 L/mol-sec

Kb Half-Life at pH 8: 1.525 years

Kb Half-Life at pH 7: 15.247 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 3.809 (BCF = 6449 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1605 days (HL = 1.447 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.635 (BCF = 431.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.714 (BAF = 517.5)

log Kow used: 6.28 (estimated)

Volatilization from Water:

Henry LC: 1.22E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 7937 hours (330.7 days)

Half-Life from Model Lake : 8.672E+004 hours (3613 days)

Removal In Wastewater Treatment:

Total removal: 93.04 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 92.27 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 0.0178 0.416 1000

Water 16.9 900 1000

Soil 78.9 1.8e+003 1000

Sediment 4.16 8.1e+003 0

Persistence Time: 1.1e+003 hr

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