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CAS Number: 22910-60-7

SMILES : CCCCCCC=CCCCCCCCc1c(c(ccc1)O)C(=O)O

CHEM : 2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoic acid

MOL FOR: C22 H34 O3

MOL WT : 346.51

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 8.69

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

Boiling Pt (deg C): 481.40 (Adapted Stein & Brown method)

Melting Pt (deg C): 203.91 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.47E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 1.97E-008 (Modified Grain method)

Subcooled liquid VP: 1.15E-008 mm Hg (25 deg C, Mod-Grain method)

: 1.53E-006 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.0009282

log Kow used: 8.69 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.00018241 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols-acid

Salicylic Acid-acid

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

Bond Method : 7.28E-007 atm-m3/mole (7.38E-002 Pa-m3/mole)

Group Method: 2.18E-010 atm-m3/mole (2.21E-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: 7.221E-008 atm-m3/mole (7.316E-003 Pa-m3/mole)

VP: 1.47E-010 mm Hg (source: MPBPVP)

WS: 0.000928 mg/L (source: WSKOWWIN)

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

Log Kow used: 8.69 (KowWin est)

Log Kaw used: -4.526 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.216

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0383

Biowin2 (Non-Linear Model) : 0.9790

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8012 (weeks )

Biowin4 (Primary Survey Model) : 3.5958 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6478

Biowin6 (MITI Non-Linear Model): 0.6206

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5158

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): 1.53E-006 Pa (1.15E-008 mm Hg)

Log Koa (Koawin est ): 13.216

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

Mackay model : 1.96

Octanol/air (Koa) model: 4.04

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.986

Mackay model : 0.994

Octanol/air (Koa) model: 0.997

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 103.7903 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 111.3903 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.237 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.152 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.99 (Junge-Pankow, Mackay avg)

0.997 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.657E+005 L/kg (MCI method)

Log Koc: 5.219 (MCI method)

Koc : 1.347E+005 L/kg (Kow method)

Log Koc: 5.129 (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 = 1.000 (BCF = 10 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.7299 days (HL = 5.369 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.341 (BCF = 21.91)

Log BAF Arnot-Gobas method (upper trophic) = 3.015 (BAF = 1034)

log Kow used: 8.69 (estimated)

Volatilization from Water:

Henry LC: 7.28E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1499 hours (62.46 days)

Half-Life from Model Lake : 1.651E+004 hours (687.9 days)

Removal In Wastewater Treatment:

Total removal: 94.03 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.25 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 0.104 1.14 1000

Water 22.8 360 1000

Soil 72.8 720 1000

Sediment 4.34 3.24e+003 0

Persistence Time: 495 hr

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