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CAS Num: 000108-88-3
SMILES : c(cccc1)(c1)C
CHEM : Benzene, methyl-
MOL FOR: C7 H8
MOL WT : 92.14
------------------------------ 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) = 2.54
Log Kow (Exper. database match) = 2.73
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 125.72 (Adapted Stein & Brown method)
Melting Pt (deg C): -59.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 23.7 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.16E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -94.9 deg C
BP (exp database): 110.6 deg C
VP (exp database): 2.84E+01 mm Hg (3.79E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 573.1
log Kow used: 2.73 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 526 mg/L (25 deg C)
Exper. Ref: SANEMASA,I ET AL. (1982)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 471.12 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.95E-003 atm-m3/mole (6.02E+002 Pa-m3/mole)
Group Method: 5.73E-003 atm-m3/mole (5.81E+002 Pa-m3/mole)
Exper Database: 6.64E-03 atm-m3/mole (6.73E+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: 5.014E-003 atm-m3/mole (5.080E+002 Pa-m3/mole)
VP: 23.7 mm Hg (source: MPBPVP)
WS: 573 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.73 (exp database)
Log Kaw used: -0.566 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.296
Log Koa (experimental database): 3.310
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8864
Biowin2 (Non-Linear Model) : 0.9833
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9427 (weeks )
Biowin4 (Primary Survey Model) : 3.6512 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5206
Biowin6 (MITI Non-Linear Model): 0.6843
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2053
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.6526
BioHC Half-Life (days) : 4.4937
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.79E+003 Pa (28.4 mm Hg)
Log Koa (Exp database): 3.310
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.92E-010
Octanol/air (Koa) model: 5.01E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.86E-008
Mackay model : 6.34E-008
Octanol/air (Koa) model: 4.01E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.2263 E-12 cm3/molecule-sec
Half-Life = 2.047 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 24.559 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.6E-008 (Junge-Pankow, Mackay avg)
4.01E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 233.9 L/kg (MCI method)
Log Koc: 2.369 (MCI method)
Koc : 233.9 L/kg (Kow method)
Log Koc: 2.369 (Kow method)
Experimental Log Koc: 2.07 (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 = 1.468 (BCF = 29.39 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5424 days (HL = 0.2868 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.577 (BCF = 37.79)
Log BAF Arnot-Gobas method (upper trophic) = 1.577 (BAF = 37.79)
log Kow used: 2.73 (expkow database)
Volatilization from Water:
Henry LC: 0.00664 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.064 hours
Half-Life from Model Lake : 92.1 hours (3.837 days)
Removal In Wastewater Treatment:
Total removal: 72.77 percent
Total biodegradation: 0.05 percent
Total sludge adsorption: 2.15 percent
Total to Air: 70.57 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 19 43 1000
Water 41.2 360 1000
Soil 39.4 720 1000
Sediment 0.443 3.24e+003 0
Persistence Time: 153 hr