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CAS Num: 000526-73-8

SMILES : c(c(c(cc1)C)C)(c1)C

CHEM : Benzene, 1,2,3-trimethyl-

MOL FOR: C9 H12

MOL WT : 120.20

------------------------------ 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) = 3.63

Log Kow (Exper. database match) = 3.66

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 169.97 (Adapted Stein & Brown method)

Melting Pt (deg C): -22.46 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.17 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 155 (Mean VP of Antoine & Grain methods)

MP (exp database): -25.4 deg C

BP (exp database): 176.1 deg C

VP (exp database): 1.69E+00 mm Hg (2.25E+002 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 75.03

log Kow used: 3.66 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 75.2 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 54.682 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 7.24E-003 atm-m3/mole (7.34E+002 Pa-m3/mole)

Group Method: 6.58E-003 atm-m3/mole (6.67E+002 Pa-m3/mole)

Exper Database: 4.36E-03 atm-m3/mole (4.42E+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: 2.466E-003 atm-m3/mole (2.499E+002 Pa-m3/mole)

VP: 1.17 mm Hg (source: MPBPVP)

WS: 75 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.66 (exp database)

Log Kaw used: -0.749 (exp database)

Log Koa (KOAWIN v1.10 estimate): 4.409

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8543

Biowin2 (Non-Linear Model) : 0.9541

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7090 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4687 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5036

Biowin6 (MITI Non-Linear Model): 0.5837

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.5655

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.6425

BioHC Half-Life (days) : 4.3899

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

Vapor pressure (liquid/subcooled): 225 Pa (1.69 mm Hg)

Log Koa (Koawin est ): 4.409

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

Mackay model : 1.33E-008

Octanol/air (Koa) model: 6.3E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.81E-007

Mackay model : 1.07E-006

Octanol/air (Koa) model: 5.04E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 16.6980 E-12 cm3/molecule-sec

Half-Life = 0.641 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.687 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

7.73E-007 (Junge-Pankow, Mackay avg)

5.04E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 626.9 L/kg (MCI method)

Log Koc: 2.797 (MCI method)

Koc : 1500 L/kg (Kow method)

Log Koc: 3.176 (Kow method)

Experimental Log Koc: 2.8 (database)

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 = 2.082 (BCF = 120.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0763 days (HL = 0.8388 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.218 (BCF = 165.3)

Log BAF Arnot-Gobas method (upper trophic) = 2.218 (BAF = 165.4)

log Kow used: 3.66 (expkow database)

Volatilization from Water:

Henry LC: 0.00436 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 1.266 hours

Half-Life from Model Lake : 105.7 hours (4.406 days)

Removal In Wastewater Treatment:

Total removal: 67.34 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 12.35 percent

Total to Air: 54.88 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.57 7.85 1000

Water 26.6 900 1000

Soil 69.9 1.8e+003 1000

Sediment 0.921 8.1e+003 0

Persistence Time: 306 hr

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