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CAS Number: 100-18-5
SMILES : c(ccc(c1)C(C)C)(c1)C(C)C
CHEM : Benzene, 1,4-bis(1-methylethyl)-
MOL FOR: C12 H18
MOL WT : 162.28
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 4.90
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 206.62 (Adapted Stein & Brown method)
Melting Pt (deg C): -16.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.215 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 28.7 (Mean VP of Antoine & Grain methods)
MP (exp database): -17 deg C
BP (exp database): 210.3 deg C
VP (exp database): 2.46E-01 mm Hg (3.28E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.325
log Kow used: 4.90 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.9429 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.04E-002 atm-m3/mole (2.06E+003 Pa-m3/mole)
Group Method: 2.81E-002 atm-m3/mole (2.85E+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: 1.061E-002 atm-m3/mole (1.076E+003 Pa-m3/mole)
VP: 0.215 mm Hg (source: MPBPVP)
WS: 4.33 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.90 (KowWin est)
Log Kaw used: -0.079 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.979
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7796
Biowin2 (Non-Linear Model) : 0.8651
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6909 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4766 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2444
Biowin6 (MITI Non-Linear Model): 0.2543
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0267
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.3964
BioHC Half-Life (days) : 24.9126
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 32.8 Pa (0.246 mm Hg)
Log Koa (Koawin est ): 4.979
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.15E-008
Octanol/air (Koa) model: 2.34E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.3E-006
Mackay model : 7.32E-006
Octanol/air (Koa) model: 1.87E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.1158 E-12 cm3/molecule-sec
Half-Life = 1.057 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.688 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.31E-006 (Junge-Pankow, Mackay avg)
1.87E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3340 L/kg (MCI method)
Log Koc: 3.524 (MCI method)
Koc : 1.788E+004 L/kg (Kow method)
Log Koc: 4.252 (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 v3.01):
Log BCF from regression-based method = 2.903 (BCF = 800.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6028 days (HL = 4.007 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.128 (BCF = 1341)
Log BAF Arnot-Gobas method (upper trophic) = 3.153 (BAF = 1423)
log Kow used: 4.90 (estimated)
Volatilization from Water:
Henry LC: 0.0281 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.326 hours
Half-Life from Model Lake : 121.3 hours (5.054 days)
Removal In Wastewater Treatment:
Total removal: 94.90 percent
Total biodegradation: 0.24 percent
Total sludge adsorption: 51.04 percent
Total to Air: 43.63 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 7.06 25.4 1000
Water 26.3 900 1000
Soil 61.7 1.8e+003 1000
Sediment 5.01 8.1e+003 0
Persistence Time: 299 hr