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CAS Number: 5208-37-7

SMILES : Cc1cc(ccc1)C(C)(C)O


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) = 2.49

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

Boiling Pt (deg C): 228.77 (Adapted Stein & Brown method)

Melting Pt (deg C): 25.70 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0115 (Modified Grain method)

VP (Pa, 25 deg C) : 1.53 (Modified Grain method)

Subcooled liquid VP: 0.0117 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1817

log Kow used: 2.49 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2779.8 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Benzyl Alcohols

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

Bond Method : 4.23E-007 atm-m3/mole (4.28E-002 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

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

HLC: 1.251E-006 atm-m3/mole (1.268E-001 Pa-m3/mole)

VP: 0.0115 mm Hg (source: MPBPVP)

WS: 1.82E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.49 (KowWin est)

Log Kaw used: -4.762 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.252

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5468

Biowin2 (Non-Linear Model) : 0.4328

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5802 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4090 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4080

Biowin6 (MITI Non-Linear Model): 0.3577

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4108

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): 1.56 Pa (0.0117 mm Hg)

Log Koa (Koawin est ): 7.252

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

Mackay model : 1.92E-006

Octanol/air (Koa) model: 4.39E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.95E-005

Mackay model : 0.000154

Octanol/air (Koa) model: 0.000351

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 12.5241 E-12 cm3/molecule-sec

Half-Life = 0.854 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 10.248 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000112 (Junge-Pankow, Mackay avg)

0.000351 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 77.25 L/kg (MCI method)

Log Koc: 1.888 (MCI method)

Koc : 77.79 L/kg (Kow method)

Log Koc: 1.891 (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 = 1.312 (BCF = 20.53 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2353 days (HL = 0.5816 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.465 (BCF = 29.21)

Log BAF Arnot-Gobas method (upper trophic) = 1.465 (BAF = 29.21)

log Kow used: 2.49 (estimated)

Volatilization from Water:

Henry LC: 4.23E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1698 hours (70.74 days)

Half-Life from Model Lake : 1.862E+004 hours (776 days)

Removal In Wastewater Treatment:

Total removal: 3.09 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.97 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.72 20.5 1000

Water 24.9 900 1000

Soil 74.3 1.8e+003 1000

Sediment 0.139 8.1e+003 0

Persistence Time: 960 hr

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