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 Num: 025013-16-5

SMILES : COc1ccc(O)c(c1)C(C)(C)C

CHEM : Phenol, (1,1-dimethylethyl)-4-methoxy-

MOL FOR: C11 H16 O2

MOL WT : 180.25

------------------------------ 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) = 3.50

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

Boiling Pt (deg C): 265.53 (Adapted Stein & Brown method)

Melting Pt (deg C): 66.21 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00234 (Modified Grain method)

VP (Pa, 25 deg C) : 0.312 (Modified Grain method)

MP (exp database): 51 deg C

BP (exp database): 268 deg C

Subcooled liquid VP: 0.00406 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 212.8

log Kow used: 3.50 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 742.97 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols

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

Bond Method : 8.56E-008 atm-m3/mole (8.68E-003 Pa-m3/mole)

Group Method: 1.17E-006 atm-m3/mole (1.19E-001 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: 2.608E-006 atm-m3/mole (2.643E-001 Pa-m3/mole)

VP: 0.00234 mm Hg (source: MPBPVP)

WS: 213 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.50 (KowWin est)

Log Kaw used: -5.456 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.956

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7255

Biowin2 (Non-Linear Model) : 0.8679

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5870 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5511 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5293

Biowin6 (MITI Non-Linear Model): 0.4926

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1560

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): 0.541 Pa (0.00406 mm Hg)

Log Koa (Koawin est ): 8.956

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

Mackay model : 5.54E-006

Octanol/air (Koa) model: 0.000222

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0002

Mackay model : 0.000443

Octanol/air (Koa) model: 0.0174

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 36.0558 E-12 cm3/molecule-sec

Half-Life = 0.297 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.560 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000322 (Junge-Pankow, Mackay avg)

0.0174 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 840.7 L/kg (MCI method)

Log Koc: 2.925 (MCI method)

Koc : 1213 L/kg (Kow method)

Log Koc: 3.084 (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 = 1.756 (BCF = 57.07 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4113 days (HL = 0.3878 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.040 (BCF = 109.8)

Log BAF Arnot-Gobas method (upper trophic) = 2.040 (BAF = 109.8)

log Kow used: 3.50 (estimated)

Volatilization from Water:

Henry LC: 1.17E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 673.2 hours (28.05 days)

Half-Life from Model Lake : 7457 hours (310.7 days)

Removal In Wastewater Treatment:

Total removal: 13.09 percent

Total biodegradation: 0.18 percent

Total sludge adsorption: 12.84 percent

Total to Air: 0.06 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.291 7.12 1000

Water 18.3 900 1000

Soil 80.5 1.8e+003 1000

Sediment 0.854 8.1e+003 0

Persistence Time: 1.06e+003 hr

Top of Page Home
Copyright © 1980-2018 The Good Scents Company (tgsc) Disclaimer Privacy Policy