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CAS Number: 96447-67-5

SMILES : Cc1cc(c(cc1O)C(C)C)OC

CHEM :

MOL FOR: C11 H16 O2

MOL WT : 180.25

------------------------------ 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) = 3.60

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

Boiling Pt (deg C): 272.06 (Adapted Stein & Brown method)

Melting Pt (deg C): 67.12 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0013 (Modified Grain method)

VP (Pa, 25 deg C) : 0.173 (Modified Grain method)

Subcooled liquid VP: 0.00323 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 176.9

log Kow used: 3.60 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 519.65 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols

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

Bond Method : 7.12E-008 atm-m3/mole (7.21E-003 Pa-m3/mole)

Group Method: 1.31E-006 atm-m3/mole (1.33E-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: 1.743E-006 atm-m3/mole (1.766E-001 Pa-m3/mole)

VP: 0.0013 mm Hg (source: MPBPVP)

WS: 177 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.60 (KowWin est)

Log Kaw used: -5.536 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.136

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0188

Biowin2 (Non-Linear Model) : 0.9915

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6494 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5674 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4847

Biowin6 (MITI Non-Linear Model): 0.5003

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2121

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): 0.431 Pa (0.00323 mm Hg)

Log Koa (Koawin est ): 9.136

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

Mackay model : 6.97E-006

Octanol/air (Koa) model: 0.000336

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000252

Mackay model : 0.000557

Octanol/air (Koa) model: 0.0262

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 87.2218 E-12 cm3/molecule-sec

Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.472 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000404 (Junge-Pankow, Mackay avg)

0.0262 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 959.4 L/kg (MCI method)

Log Koc: 2.982 (MCI method)

Koc : 1378 L/kg (Kow method)

Log Koc: 3.139 (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 = 2.040 (BCF = 109.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7895 days (HL = 0.1624 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.772 (BCF = 59.15)

Log BAF Arnot-Gobas method (upper trophic) = 1.772 (BAF = 59.15)

log Kow used: 3.60 (estimated)

Volatilization from Water:

Henry LC: 1.31E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 601.4 hours (25.06 days)

Half-Life from Model Lake : 6673 hours (278.1 days)

Removal In Wastewater Treatment:

Total removal: 15.57 percent

Total biodegradation: 0.20 percent

Total sludge adsorption: 15.30 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 0.13 2.94 1000

Water 18.3 900 1000

Soil 80.6 1.8e+003 1000

Sediment 0.976 8.1e+003 0

Persistence Time: 1.05e+003 hr

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