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CAS Num: 000098-51-1
SMILES : c(ccc(c1)C)(c1)C(C)(C)C
CHEM : Benzene, 1-(1,1-dimethylethyl)-4-methyl-
MOL FOR: C11 H16
MOL WT : 148.25
------------------------------ 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) = 4.45
Log Kow (Exper. database match) = 5.17
Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 190.77 (Adapted Stein & Brown method)
Melting Pt (deg C): -10.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.592 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 79 (Mean VP of Antoine & Grain methods)
MP (exp database): -52 deg C
BP (exp database): 190 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.969
log Kow used: 5.17 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13.627 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.54E-002 atm-m3/mole (1.56E+003 Pa-m3/mole)
Group Method: 1.25E-002 atm-m3/mole (1.27E+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: 3.889E-002 atm-m3/mole (3.941E+003 Pa-m3/mole)
VP: 0.592 mm Hg (source: MPBPVP)
WS: 2.97 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.17 (exp database)
Log Kaw used: -0.201 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.371
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5477
Biowin2 (Non-Linear Model) : 0.4397
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5846 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4119 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4143
Biowin6 (MITI Non-Linear Model): 0.3754
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4904
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.9945
BioHC Half-Life (days) : 9.8748
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 71.9 Pa (0.539 mm Hg)
Log Koa (Koawin est ): 5.371
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.17E-008
Octanol/air (Koa) model: 5.77E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.51E-006
Mackay model : 3.34E-006
Octanol/air (Koa) model: 4.61E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.7444 E-12 cm3/molecule-sec
Half-Life = 1.586 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.031 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.42E-006 (Junge-Pankow, Mackay avg)
4.61E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1606 L/kg (MCI method)
Log Koc: 3.206 (MCI method)
Koc : 3.067E+004 L/kg (Kow method)
Log Koc: 4.487 (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 = 3.078 (BCF = 1197 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8373 days (HL = 6.875 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.895 (BCF = 784.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.908 (BAF = 809.7)
log Kow used: 5.17 (expkow database)
Volatilization from Water:
Henry LC: 0.0125 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.299 hours
Half-Life from Model Lake : 116.3 hours (4.845 days)
Removal In Wastewater Treatment:
Total removal: 91.94 percent
Total biodegradation: 0.41 percent
Total sludge adsorption: 65.12 percent
Total to Air: 26.41 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.48 18.3 1000
Water 26.6 900 1000
Soil 65.5 1.8e+003 1000
Sediment 2.38 8.1e+003 0
Persistence Time: 299 hr