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: 056107-04-1

SMILES : OCC(C)Cc(ccc(c1)C(C)(C)C)c1

CHEM : Benzenepropanol, 4-(1,1-dimethylethyl)- -methyl-

MOL FOR: C14 H22 O1

MOL WT : 206.33

------------------------------ 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) = 4.38

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

Boiling Pt (deg C): 298.56 (Adapted Stein & Brown method)

Melting Pt (deg C): 61.11 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.82E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00909 (Modified Grain method)

Subcooled liquid VP: 0.000148 mm Hg (25 deg C, Mod-Grain method)

: 0.0197 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 23.65

log Kow used: 4.38 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 45.5 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.31E-006 atm-m3/mole (1.33E-001 Pa-m3/mole)

Group Method: 5.35E-007 atm-m3/mole (5.42E-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: 7.829E-007 atm-m3/mole (7.933E-002 Pa-m3/mole)

VP: 6.82E-005 mm Hg (source: MPBPVP)

WS: 23.6 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.38 (KowWin est)

Log Kaw used: -4.271 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.651

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6788

Biowin2 (Non-Linear Model) : 0.5126

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6162 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4575 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3046

Biowin6 (MITI Non-Linear Model): 0.2202

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3270

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): 0.0197 Pa (0.000148 mm Hg)

Log Koa (Koawin est ): 8.651

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

Mackay model : 0.000152

Octanol/air (Koa) model: 0.00011

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00546

Mackay model : 0.012

Octanol/air (Koa) model: 0.00872

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 14.7263 E-12 cm3/molecule-sec

Half-Life = 0.726 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 8.716 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00874 (Junge-Pankow, Mackay avg)

0.00872 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 785.1 L/kg (MCI method)

Log Koc: 2.895 (MCI method)

Koc : 863.7 L/kg (Kow method)

Log Koc: 2.936 (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 = 2.304 (BCF = 201.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2142 days (HL = 1.638 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.732 (BCF = 539)

Log BAF Arnot-Gobas method (upper trophic) = 2.733 (BAF = 540.8)

log Kow used: 4.38 (estimated)

Volatilization from Water:

Henry LC: 5.35E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1573 hours (65.56 days)

Half-Life from Model Lake : 1.729E+004 hours (720.2 days)

Removal In Wastewater Treatment:

Total removal: 49.61 percent

Total biodegradation: 0.47 percent

Total sludge adsorption: 49.12 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.546 17.4 1000

Water 17.7 900 1000

Soil 81 1.8e+003 1000

Sediment 0.768 8.1e+003 0

Persistence Time: 1.11e+003 hr

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