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CAS Num: 000099-87-6
SMILES : c(ccc(c1)C)(c1)C(C)C
CHEM : Benzene, 1-methyl-4-(1-methylethyl)-
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) = 4.00
Log Kow (Exper. database match) = 4.10
Exper. Ref: HANSCH,C ET AL. (1995)
Log Kow (Exper. database match) = 4.10
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 178.34 (Adapted Stein & Brown method)
Melting Pt (deg C): -28.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.14 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 152 (Mean VP of Antoine & Grain methods)
MP (exp database): -68 deg C
BP (exp database): 176.5 deg C
VP (exp database): 1.64E+00 mm Hg (2.19E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 27.88
log Kow used: 4.10 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 23.4 mg/L (25 deg C)
Exper. Ref: BANERJEE,S ET AL. (1980)
Water Sol (Exper. database match) = 23.4 mg/L (25 deg C)
Exper. Ref: SUNTIO,LR ET AL. (1988A)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 28.93 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.16E-002 atm-m3/mole (1.17E+003 Pa-m3/mole)
Group Method: 1.31E-002 atm-m3/mole (1.33E+003 Pa-m3/mole)
Exper Database: 1.10E-02 atm-m3/mole (1.11E+003 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: 7.221E-003 atm-m3/mole (7.317E+002 Pa-m3/mole)
VP: 1.14 mm Hg (source: MPBPVP)
WS: 27.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.10 (exp database)
Log Kaw used: -0.347 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.447
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7930
Biowin2 (Non-Linear Model) : 0.9052
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7529 (weeks )
Biowin4 (Primary Survey Model) : 3.5170 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3782
Biowin6 (MITI Non-Linear Model): 0.4353
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1579
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.0220
BioHC Half-Life (days) : 10.5190
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 219 Pa (1.64 mm Hg)
Log Koa (Koawin est ): 4.447
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.37E-008
Octanol/air (Koa) model: 6.87E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.96E-007
Mackay model : 1.1E-006
Octanol/air (Koa) model: 5.5E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.5360 E-12 cm3/molecule-sec
Half-Life = 1.253 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.036 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.97E-007 (Junge-Pankow, Mackay avg)
5.5E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1120 L/kg (MCI method)
Log Koc: 3.049 (MCI method)
Koc : 3614 L/kg (Kow method)
Log Koc: 3.558 (Kow method)
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 = 2.372 (BCF = 235.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3129 days (HL = 2.055 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.716 (BCF = 520.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.718 (BAF = 522)
log Kow used: 4.10 (expkow database)
Volatilization from Water:
Henry LC: 0.011 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.244 hours
Half-Life from Model Lake : 110.7 hours (4.613 days)
Removal In Wastewater Treatment:
Total removal: 84.87 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 23.37 percent
Total to Air: 61.36 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.65 17 1000
Water 30.3 360 1000
Soil 61.9 720 1000
Sediment 1.18 3.24e+003 0
Persistence Time: 206 hr