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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