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CAS Number: 3228-02-2

SMILES : Oc1cc(C)c(C(C)C)cc1


MOL FOR: C10 H14 O1

MOL WT : 150.22

------------------------------ EPI SUMMARY (v4.11) --------------------------

Physical Property Inputs:

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

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

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

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

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 3.52

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP 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): 0.0175 (Modified Grain method)

VP (Pa, 25 deg C) : 2.33 (Modified Grain method)

Subcooled liquid VP: 0.023 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 286

log Kow used: 3.52 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

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

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:


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)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.209E-005 atm-m3/mole (1.225E+000 Pa-m3/mole)

VP: 0.0175 mm Hg (source: MPBPVP)

WS: 286 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.52 (KowWin est)

Log Kaw used: -4.309 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.829

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): 3.07 Pa (0.023 mm Hg)

Log Koa (Koawin est ): 7.829

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

Mackay model : 9.78E-007

Octanol/air (Koa) model: 1.66E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.53E-005

Mackay model : 7.83E-005

Octanol/air (Koa) model: 0.00132

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 107.2489 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):

5.68E-005 (Junge-Pankow, Mackay avg)

0.00132 (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 : 1094 L/kg (Kow method)

Log Koc: 3.039 (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 v3.01):

Log BCF from regression-based method = 1.987 (BCF = 97.03 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6467 days (HL = 0.2256 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.873 (BCF = 74.63)

Log BAF Arnot-Gobas method (upper trophic) = 1.873 (BAF = 74.63)

log Kow used: 3.52 (estimated)

Volatilization from Water:

Henry LC: 1.62E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 444.2 hours (18.51 days)

Half-Life from Model Lake : 4949 hours (206.2 days)

Removal In Wastewater Treatment:

Total removal: 13.57 percent

Total biodegradation: 0.19 percent

Total sludge adsorption: 13.30 percent

Total to Air: 0.08 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.239 2.39 1000

Water 24.5 360 1000

Soil 74.1 720 1000

Sediment 1.21 3.24e+003 0

Persistence Time: 466 hr

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