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CAS Num: 000095-93-2
SMILES : c(c(cc(c1C)C)C)(c1)C
CHEM : Benzene, 1,2,4,5-tetramethyl-
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) = 4.18
Log Kow (Exper. database match) = 4.00
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 190.74 (Adapted Stein & Brown method)
Melting Pt (deg C): -4.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.118 (Modified Grain method)
VP (Pa, 25 deg C) : 15.7 (Modified Grain method)
MP (exp database): 79.3 deg C
BP (exp database): 196.8 deg C
VP (exp database): 5.28E-01 mm Hg (7.04E+001 Pa) at 25 deg C
Subcooled liquid VP: 1.82 mm Hg (25 deg C, exp database VP )
: 242 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 33.94
log Kow used: 4.00 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 3.48 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 18.215 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.99E-003 atm-m3/mole (8.10E+002 Pa-m3/mole)
Group Method: 7.05E-003 atm-m3/mole (7.15E+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: 6.140E-004 atm-m3/mole (6.221E+001 Pa-m3/mole)
VP: 0.118 mm Hg (source: MPBPVP)
WS: 33.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.00 (exp database)
Log Kaw used: -0.486 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.486
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9023
Biowin2 (Non-Linear Model) : 0.9681
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6032 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3800 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4951
Biowin6 (MITI Non-Linear Model): 0.5299
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8419
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.6374
BioHC Half-Life (days) : 4.3390
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 243 Pa (1.82 mm Hg)
Log Koa (Koawin est ): 4.486
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.24E-008
Octanol/air (Koa) model: 7.52E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.47E-007
Mackay model : 9.89E-007
Octanol/air (Koa) model: 6.01E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.5132 E-12 cm3/molecule-sec
Half-Life = 0.521 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.257 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.18E-007 (Junge-Pankow, Mackay avg)
6.01E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1006 L/kg (MCI method)
Log Koc: 3.003 (MCI method)
Koc : 2959 L/kg (Kow method)
Log Koc: 3.471 (Kow method)
Experimental Log Koc: 3.12 (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 = 2.306 (BCF = 202.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1833 days (HL = 0.6557 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.341 (BCF = 219.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.342 (BAF = 219.6)
log Kow used: 4.00 (expkow database)
Volatilization from Water:
Henry LC: 0.00705 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.278 hours
Half-Life from Model Lake : 111.1 hours (4.629 days)
Removal In Wastewater Treatment:
Total removal: 78.32 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 21.00 percent
Total to Air: 57.18 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.84 12.5 1000
Water 26 900 1000
Soil 68.8 1.8e+003 1000
Sediment 1.45 8.1e+003 0
Persistence Time: 309 hr