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CAS Num: 000098-54-4

SMILES : Oc(ccc(c1)C(C)(C)C)c1

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

MOL FOR: C10 H14 O1

MOL WT : 150.22

------------------------------ 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) = 3.42

Log Kow (Exper. database match) = 3.31

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 229.66 (Adapted Stein & Brown method)

Melting Pt (deg C): 36.91 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00447 (Modified Grain method)

VP (Pa, 25 deg C) : 0.596 (Modified Grain method)

MP (exp database): 98 deg C

BP (exp database): 237 deg C

VP (exp database): 3.81E-02 mm Hg (5.08E+000 Pa) at 25 deg C

Subcooled liquid VP: 0.201 mm Hg (25 deg C, exp database VP )

: 26.8 Pa (25 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 428.9

log Kow used: 3.31 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 580 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1315.9 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols

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

Bond Method : 1.45E-006 atm-m3/mole (1.47E-001 Pa-m3/mole)

Group Method: 1.44E-006 atm-m3/mole (1.46E-001 Pa-m3/mole)

Exper Database: 1.19E-06 atm-m3/mole (1.21E-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: 2.060E-006 atm-m3/mole (2.087E-001 Pa-m3/mole)

VP: 0.00447 mm Hg (source: MPBPVP)

WS: 429 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.31 (exp database)

Log Kaw used: -4.313 (exp database)

Log Koa (KOAWIN v1.10 estimate): 7.623

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6079

Biowin2 (Non-Linear Model) : 0.5152

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7115 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5173 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4312

Biowin6 (MITI Non-Linear Model): 0.4050

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0379

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): 26.8 Pa (0.201 mm Hg)

Log Koa (Koawin est ): 7.623

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

Mackay model : 1.12E-007

Octanol/air (Koa) model: 1.03E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.04E-006

Mackay model : 8.96E-006

Octanol/air (Koa) model: 0.000824

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 40.6234 E-12 cm3/molecule-sec

Half-Life = 0.263 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.160 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

6.5E-006 (Junge-Pankow, Mackay avg)

0.000824 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1286 L/kg (MCI method)

Log Koc: 3.109 (MCI method)

Koc : 837.2 L/kg (Kow method)

Log Koc: 2.923 (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 = 1.851 (BCF = 70.95 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3031 days (HL = 0.4977 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.648 (BCF = 44.46)

Log BAF Arnot-Gobas method (upper trophic) = 1.648 (BAF = 44.46)

log Kow used: 3.31 (expkow database)

Volatilization from Water:

Henry LC: 1.19E-006 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 604.3 hours (25.18 days)

Half-Life from Model Lake : 6695 hours (278.9 days)

Removal In Wastewater Treatment:

Total removal: 9.44 percent

Total biodegradation: 0.15 percent

Total sludge adsorption: 9.22 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 0.258 6.32 1000

Water 17.9 900 1000

Soil 80.5 1.8e+003 1000

Sediment 1.29 8.1e+003 0

Persistence Time: 1.07e+003 hr

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