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CAS Number: 15181-13-2
SMILES : c(cc(cc1C(C)C)C(C)C)(c1)CC
CHEM : Benzene, 1-ethyl-3,5-diisopropyl-
MOL FOR: C14 H22
MOL WT : 190.33
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 5.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 244.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 12.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0374 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.99 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.4114
log Kow used: 5.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.50218 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.99E-002 atm-m3/mole (3.03E+003 Pa-m3/mole)
Group Method: 4.66E-002 atm-m3/mole (4.72E+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: 2.277E-002 atm-m3/mole (2.307E+003 Pa-m3/mole)
VP: 0.0374 mm Hg (source: MPBPVP)
WS: 0.411 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.94 (KowWin est)
Log Kaw used: 0.087 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.853
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8209
Biowin2 (Non-Linear Model) : 0.8847
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5540 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3675 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0974
Biowin6 (MITI Non-Linear Model): 0.1080
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1326
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.4350
BioHC Half-Life (days) : 27.2274
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 4.81 Pa (0.0361 mm Hg)
Log Koa (Koawin est ): 5.853
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.23E-007
Octanol/air (Koa) model: 1.75E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.25E-005
Mackay model : 4.99E-005
Octanol/air (Koa) model: 1.4E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.9213 E-12 cm3/molecule-sec
Half-Life = 0.325 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.899 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.62E-005 (Junge-Pankow, Mackay avg)
1.4E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.022E+004 L/kg (MCI method)
Log Koc: 4.010 (MCI method)
Koc : 1.429E+005 L/kg (Kow method)
Log Koc: 5.155 (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 = 3.588 (BCF = 3877 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6703 days (HL = 4.68 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.193 (BCF = 1558)
Log BAF Arnot-Gobas method (upper trophic) = 3.465 (BAF = 2916)
log Kow used: 5.94 (estimated)
Volatilization from Water:
Henry LC: 0.0466 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.425 hours
Half-Life from Model Lake : 131.2 hours (5.468 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 95.82 percent
Total biodegradation: 0.48 percent
Total sludge adsorption: 75.15 percent
Total to Air: 20.20 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.79 7.8 1000
Water 19 900 1000
Soil 68.4 1.8e+003 1000
Sediment 10.8 8.1e+003 0
Persistence Time: 421 hr