BT

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 Number: 2082-79-3

SMILES : O=C(OCCCCCCCCCCCCCCCCCC)CCc(cc(c(O)c1C(C)(C)C)C(C)(C)C)c1

CHEM : Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, octadec

yl ester

MOL FOR: C35 H62 O3

MOL WT : 530.88

------------------------------ EPI SUMMARY (v4.10) --------------------------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Water Solubility (mg/L): ------

Physical Property Inputs:

Vapor Pressure (mm Hg) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 13.41

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

Boiling Pt (deg C): 560.82 (Adapted Stein & Brown method)

Melting Pt (deg C): 241.01 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.38E-013 (Modified Grain method)

VP (Pa, 25 deg C) : 4.51E-011 (Modified Grain method)

Subcooled liquid VP: 7.35E-011 mm Hg (25 deg C, Mod-Grain method)

: 9.8E-009 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 6.088e-009

log Kow used: 13.41 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.3088e-007 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Phenols

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

Bond Method : 1.61E-006 atm-m3/mole (1.63E-001 Pa-m3/mole)

Group Method: 6.89E-007 atm-m3/mole (6.99E-002 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: 3.878E-005 atm-m3/mole (3.930E+000 Pa-m3/mole)

VP: 3.38E-013 mm Hg (source: MPBPVP)

WS: 6.09E-009 mg/L (source: WSKOWWIN)

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

Log Kow used: 13.41 (KowWin est)

Log Kaw used: -4.182 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 17.592

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5800

Biowin2 (Non-Linear Model) : 0.3619

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0218 (months )

Biowin4 (Primary Survey Model) : 3.2441 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5291

Biowin6 (MITI Non-Linear Model): 0.2525

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2994

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): 9.8E-009 Pa (7.35E-011 mm Hg)

Log Koa (Koawin est ): 17.592

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

Mackay model : 306

Octanol/air (Koa) model: 9.59E+004

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 43.1883 E-12 cm3/molecule-sec

Half-Life = 0.248 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.972 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3.721E+008 L/kg (MCI method)

Log Koc: 8.571 (MCI method)

Koc : 2.779E+008 L/kg (Kow method)

Log Koc: 8.444 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.040E-002 L/mol-sec

Kb Half-Life at pH 8: 263.865 days

Kb Half-Life at pH 7: 7.224 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.761 (BCF = 5.772 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.5246 days (HL = 33.46 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8954)

Log BAF Arnot-Gobas method (upper trophic) = 0.473 (BAF = 2.975)

log Kow used: 13.41 (estimated)

Volatilization from Water:

Henry LC: 6.89E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1960 hours (81.68 days)

Half-Life from Model Lake : 2.158E+004 hours (899.1 days)

Removal In Wastewater Treatment:

Total removal: 94.04 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.26 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 0.114 5.94 1000

Water 12.3 1.44e+003 1000

Soil 87.3 2.88e+003 1000

Sediment 0.286 1.3e+004 0

Persistence Time: 1.86e+003 hr

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