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CAS Num: 008007-46-3

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

CHEM : Oils, thyme

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) = 3.52

Log Kow (Exper. database match) = 3.30

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

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

Boiling Pt (deg C): 236.92 (Adapted Stein & Brown method)

Melting Pt (deg C): 38.10 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0167 (Modified Grain method)

VP (Pa, 25 deg C) : 2.23 (Modified Grain method)

MP (exp database): 51.5 deg C

BP (exp database): 232.5 deg C

VP (exp database): 2.20E-03 mm Hg (2.93E-001 Pa) at 25 deg C

Subcooled liquid VP: 0.00402 mm Hg (25 deg C, exp database VP )

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

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

Water Solubility at 25 deg C (mg/L): 437.4

log Kow used: 3.30 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 900 mg/L (20 deg C)

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

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 920.37 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols

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

Bond Method : 1.20E-006 atm-m3/mole (1.22E-001 Pa-m3/mole)

Group Method: 1.62E-006 atm-m3/mole (1.64E-001 Pa-m3/mole)

Exper Database: 4.83E-07 atm-m3/mole (4.89E-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: 7.547E-006 atm-m3/mole (7.647E-001 Pa-m3/mole)

VP: 0.0167 mm Hg (source: MPBPVP)

WS: 437 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.30 (exp database)

Log Kaw used: -4.705 (exp database)

Log Koa (KOAWIN v1.10 estimate): 8.005

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9012

Biowin2 (Non-Linear Model) : 0.9497

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7739 (weeks )

Biowin4 (Primary Survey Model) : 3.5336 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3866

Biowin6 (MITI Non-Linear Model): 0.4125

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0182

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): 0.536 Pa (0.00402 mm Hg)

Log Koa (Koawin est ): 8.005

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

Mackay model : 5.6E-006

Octanol/air (Koa) model: 2.48E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000202

Mackay model : 0.000448

Octanol/air (Koa) model: 0.00198

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 107.2490 E-12 cm3/molecule-sec

Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.197 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000325 (Junge-Pankow, Mackay avg)

0.00198 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1467 L/kg (MCI method)

Log Koc: 3.167 (MCI method)

Koc : 826.6 L/kg (Kow method)

Log Koc: 2.917 (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 = 1.844 (BCF = 69.88 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7132 days (HL = 0.1936 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.766 (BCF = 58.37)

Log BAF Arnot-Gobas method (upper trophic) = 1.766 (BAF = 58.37)

log Kow used: 3.30 (expkow database)

Volatilization from Water:

Henry LC: 4.83E-007 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 1487 hours (61.96 days)

Half-Life from Model Lake : 1.632E+004 hours (680.2 days)

Removal In Wastewater Treatment:

Total removal: 9.25 percent

Total biodegradation: 0.15 percent

Total sludge adsorption: 9.07 percent

Total to Air: 0.03 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.233 2.39 1000

Water 24.4 360 1000

Soil 74.2 720 1000

Sediment 1.21 3.24e+003 0

Persistence Time: 470 hr

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