The Good Scents Company Information Listings

This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet

CAS Num: 000118-56-9

SMILES : O=C(OC(CC(CC1(C)C)C)C1)c(c(O)ccc2)c2

CHEM : Benzoic acid, 2-hydroxy-, 3,3,5-trimethylcyclohexyl ester

MOL FOR: C16 H22 O3

MOL WT : 262.35

------------------------------ 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) = 6.16

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

Boiling Pt (deg C): 355.86 (Adapted Stein & Brown method)

Melting Pt (deg C): 120.64 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.79E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000373 (Modified Grain method)

BP (exp database): 163 @ 4 mm Hg deg C

Subcooled liquid VP: 2.49E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00332 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.4195

log Kow used: 6.16 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3.9411 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:




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

Bond Method : 1.93E-005 atm-m3/mole (1.96E+000 Pa-m3/mole)

Group Method: 9.30E-009 atm-m3/mole (9.42E-004 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: 2.296E-006 atm-m3/mole (2.326E-001 Pa-m3/mole)

VP: 2.79E-006 mm Hg (source: MPBPVP)

WS: 0.419 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.16 (KowWin est)

Log Kaw used: -3.103 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.263

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7287

Biowin2 (Non-Linear Model) : 0.9275

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6039 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5844 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5254

Biowin6 (MITI Non-Linear Model): 0.3263

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1471

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): 0.00332 Pa (2.49E-005 mm Hg)

Log Koa (Koawin est ): 9.263

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

Mackay model : 0.000904

Octanol/air (Koa) model: 0.00045

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0316

Mackay model : 0.0674

Octanol/air (Koa) model: 0.0347

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 42.8929 E-12 cm3/molecule-sec

Half-Life = 0.249 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.992 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0495 (Junge-Pankow, Mackay avg)

0.0347 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 6778 L/kg (MCI method)

Log Koc: 3.831 (MCI method)

Koc : 2.714E+004 L/kg (Kow method)

Log Koc: 4.434 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 9.417E-003 L/mol-sec

Kb Half-Life at pH 8: 2.332 years

Kb Half-Life at pH 7: 23.323 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 3.733 (BCF = 5403 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1606 days (HL = 0.6908 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.350 (BCF = 223.8)

Log BAF Arnot-Gobas method (upper trophic) = 2.365 (BAF = 231.9)

log Kow used: 6.16 (estimated)

Volatilization from Water:

Henry LC: 1.93E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 50.79 hours (2.116 days)

Half-Life from Model Lake : 689.9 hours (28.74 days)

Removal In Wastewater Treatment:

Total removal: 92.73 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 91.94 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.258 5.99 1000

Water 15.4 900 1000

Soil 78.7 1.8e+003 1000

Sediment 5.65 8.1e+003 0

Persistence Time: 1.1e+003 hr

Top of Page Home
Copyright © 1980-2021 The Good Scents Company (tgsc) Disclaimer Privacy Policy