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CAS Number: 1330-20-7

SMILES : Cc1ccccc1C

CHEM : Benzene, dimethyl-


MOL WT : 106.17

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 3.09

Log Kow (Exper. database match) = 3.12

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

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

Boiling Pt (deg C): 148.29 (Adapted Stein & Brown method)

Melting Pt (deg C): -40.69 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.81 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 908 (Mean VP of Antoine & Grain methods)

MP (exp database): -25.2 deg C

BP (exp database): 138.5 deg C

VP (exp database): 7.99E+00 mm Hg (1.07E+003 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 242.4

log Kow used: 3.12 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 178 mg/L (25 deg C)

Exper. Ref: SANEMASA,I ET AL. (1982)

Water Sol (Exper. database match) = 106 mg/L (25 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 161.92 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 6.56E-003 atm-m3/mole (6.65E+002 Pa-m3/mole)

Group Method: 6.14E-003 atm-m3/mole (6.23E+002 Pa-m3/mole)

Exper Database: 5.18E-03 atm-m3/mole (5.25E+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: 3.925E-003 atm-m3/mole (3.977E+002 Pa-m3/mole)

VP: 6.81 mm Hg (source: MPBPVP)

WS: 242 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.12 (exp database)

Log Kaw used: -0.674 (exp database)

Log Koa (KOAWIN v1.10 estimate): 3.794

Log Koa (experimental database): 3.910

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8063

Biowin2 (Non-Linear Model) : 0.9343

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8149 (weeks )

Biowin4 (Primary Survey Model) : 3.5575 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5121

Biowin6 (MITI Non-Linear Model): 0.6355

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2892

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.6475

BioHC Half-Life (days) : 4.4415

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

Vapor pressure (liquid/subcooled): 1.07E+003 Pa (7.99 mm Hg)

Log Koa (Exp database): 3.910

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

Mackay model : 2.82E-009

Octanol/air (Koa) model: 2E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.02E-007

Mackay model : 2.25E-007

Octanol/air (Koa) model: 1.6E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 6.5119 E-12 cm3/molecule-sec

Half-Life = 1.643 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 19.710 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.63E-007 (Junge-Pankow, Mackay avg)

1.6E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 382.9 L/kg (MCI method)

Log Koc: 2.583 (MCI method)

Koc : 509.9 L/kg (Kow method)

Log Koc: 2.707 (Kow method)

Experimental Log Koc: 2.25 (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 = 1.726 (BCF = 53.16 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0308 days (HL = 0.9315 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.012 (BCF = 102.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.012 (BAF = 102.7)

log Kow used: 3.12 (expkow database)

Volatilization from Water:

Henry LC: 0.00518 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 1.168 hours

Half-Life from Model Lake : 99.14 hours (4.131 days)

Removal In Wastewater Treatment:

Total removal: 68.35 percent

Total biodegradation: 0.06 percent

Total sludge adsorption: 4.38 percent

Total to Air: 63.91 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 8.29 18.7 1000

Water 34.5 360 1000

Soil 56.7 720 1000

Sediment 0.546 3.24e+003 0

Persistence Time: 183 hr

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