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CAS Num: 000103-05-9

SMILES : OC(CCc(cccc1)c1)(C)C

CHEM : Benzenepropanol, .alpha.,.alpha.-dimethyl-

MOL FOR: C11 H16 O1

MOL WT : 164.25

------------------------------ 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) = 2.93

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

Boiling Pt (deg C): 246.89 (Adapted Stein & Brown method)

Melting Pt (deg C): 30.36 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00398 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 0.53 (Mean VP of Antoine & Grain methods)

MP (exp database): 24.5 deg C

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

Water Solubility at 25 deg C (mg/L): 667.7

log Kow used: 2.93 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 859.21 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 6.75E-007 atm-m3/mole (6.84E-002 Pa-m3/mole)

Group Method: 3.08E-007 atm-m3/mole (3.12E-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: 1.288E-006 atm-m3/mole (1.305E-001 Pa-m3/mole)

VP: 0.00398 mm Hg (source: MPBPVP)

WS: 668 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.93 (KowWin est)

Log Kaw used: -4.559 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.489

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6682

Biowin2 (Non-Linear Model) : 0.7907

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5712 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3937 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3267

Biowin6 (MITI Non-Linear Model): 0.2947

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0121

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): 0.512 Pa (0.00384 mm Hg)

Log Koa (Koawin est ): 7.489

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

Mackay model : 5.86E-006

Octanol/air (Koa) model: 7.57E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000212

Mackay model : 0.000469

Octanol/air (Koa) model: 0.000605

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 11.5330 E-12 cm3/molecule-sec

Half-Life = 0.927 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 11.129 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00034 (Junge-Pankow, Mackay avg)

0.000605 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 154.8 L/kg (MCI method)

Log Koc: 2.190 (MCI method)

Koc : 136.2 L/kg (Kow method)

Log Koc: 2.134 (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 = 1.599 (BCF = 39.76 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6996 days (HL = 0.1997 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.627 (BCF = 42.34)

Log BAF Arnot-Gobas method (upper trophic) = 1.627 (BAF = 42.34)

log Kow used: 2.93 (estimated)

Volatilization from Water:

Henry LC: 3.08E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2438 hours (101.6 days)

Half-Life from Model Lake : 2.67E+004 hours (1112 days)

Removal In Wastewater Treatment:

Total removal: 5.15 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 5.02 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 0.636 22.3 1000

Water 20.7 900 1000

Soil 78.5 1.8e+003 1000

Sediment 0.196 8.1e+003 0

Persistence Time: 1.07e+003 hr

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