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CAS Num: 000535-77-3

SMILES : c(cccc1C(C)C)(c1)C

CHEM : Benzene, 1-methyl-3-(1-methylethyl)-

MOL FOR: C10 H14

MOL WT : 134.22

------------------------------ 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) = 4.00

Log Kow (Exper. database match) = 4.50


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

Boiling Pt (deg C): 178.34 (Adapted Stein & Brown method)

Melting Pt (deg C): -28.15 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.22 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 163 (Mean VP of Antoine & Grain methods)

MP (exp database): -63.7 deg C

BP (exp database): 175.1 deg C

VP (exp database): 1.72E+00 mm Hg (2.29E+002 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 12.7

log Kow used: 4.50 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 42.5 mg/L (25 deg C)

Exper. Ref: LUN,R ET AL. (1997)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 28.93 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.16E-002 atm-m3/mole (1.17E+003 Pa-m3/mole)

Group Method: 1.31E-002 atm-m3/mole (1.33E+003 Pa-m3/mole)

Exper Database: 7.15E-03 atm-m3/mole (7.24E+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: 1.697E-002 atm-m3/mole (1.719E+003 Pa-m3/mole)

VP: 1.22 mm Hg (source: MPBPVP)

WS: 12.7 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.50 (exp database)

Log Kaw used: -0.534 (exp database)

Log Koa (KOAWIN v1.10 estimate): 5.034

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7930

Biowin2 (Non-Linear Model) : 0.9052

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7529 (weeks )

Biowin4 (Primary Survey Model) : 3.5170 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3782

Biowin6 (MITI Non-Linear Model): 0.4353

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1579

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 1.0220

BioHC Half-Life (days) : 10.5190

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 229 Pa (1.72 mm Hg)

Log Koa (Koawin est ): 5.034

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

Mackay model : 1.31E-008

Octanol/air (Koa) model: 2.65E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.72E-007

Mackay model : 1.05E-006

Octanol/air (Koa) model: 2.12E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 14.4870 E-12 cm3/molecule-sec

Half-Life = 0.738 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 8.860 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

7.6E-007 (Junge-Pankow, Mackay avg)

2.12E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1120 L/kg (MCI method)

Log Koc: 3.049 (MCI method)

Koc : 8038 L/kg (Kow method)

Log Koc: 3.905 (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 = 2.636 (BCF = 432.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.4358 days (HL = 2.728 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.633 (BCF = 429.6)

Log BAF Arnot-Gobas method (upper trophic) = 2.634 (BAF = 430.6)

log Kow used: 4.50 (expkow database)

Volatilization from Water:

Henry LC: 0.00715 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 1.277 hours

Half-Life from Model Lake : 111.1 hours (4.628 days)

Removal In Wastewater Treatment:

Total removal: 83.43 percent

Total biodegradation: 0.26 percent

Total sludge adsorption: 41.65 percent

Total to Air: 41.51 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 5.55 17.7 1000

Water 25.9 360 1000

Soil 67.5 720 1000

Sediment 1.01 3.24e+003 0

Persistence Time: 242 hr

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