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CAS Number: 1758-88-9
SMILES : c(ccc(c1CC)C)(c1)C
CHEM : Benzene, 2-ethyl-1,4-dimethyl-
MOL FOR: C10 H14
MOL WT : 134.22
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 4.13
Log Kow (Exper. database match) = 4.43
Exper. Ref: SHERBLOM,PM & EGANHOUSE,RP (1988)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 190.75 (Adapted Stein & Brown method)
Melting Pt (deg C): -10.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.69 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 91.9 (Mean VP of Antoine & Grain methods)
MP (exp database): -53.7 deg C
BP (exp database): 186.9 deg C
VP (exp database): 9.39E-01 mm Hg (1.25E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 14.57
log Kow used: 4.43 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17.732 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.61E-003 atm-m3/mole (9.74E+002 Pa-m3/mole)
Group Method: 1.02E-002 atm-m3/mole (1.03E+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: 8.364E-003 atm-m3/mole (8.474E+002 Pa-m3/mole)
VP: 0.69 mm Hg (source: MPBPVP)
WS: 14.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.43 (exp database)
Log Kaw used: -0.406 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.836
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8477
Biowin2 (Non-Linear Model) : 0.9445
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6780 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4485 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3651
Biowin6 (MITI Non-Linear Model): 0.3824
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3951
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.6861
BioHC Half-Life (days) : 4.8542
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 125 Pa (0.939 mm Hg)
Log Koa (Koawin est ): 4.836
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.4E-008
Octanol/air (Koa) model: 1.68E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.65E-007
Mackay model : 1.92E-006
Octanol/air (Koa) model: 1.35E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.8786 E-12 cm3/molecule-sec
Half-Life = 0.634 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.604 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.39E-006 (Junge-Pankow, Mackay avg)
1.35E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1172 L/kg (MCI method)
Log Koc: 3.069 (MCI method)
Koc : 6989 L/kg (Kow method)
Log Koc: 3.844 (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 = 2.590 (BCF = 389 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1201 days (HL = 1.319 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.665 (BCF = 461.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.666 (BAF = 463.1)
log Kow used: 4.43 (expkow database)
Volatilization from Water:
Henry LC: 0.0102 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.249 hours
Half-Life from Model Lake : 110.8 hours (4.615 days)
Removal In Wastewater Treatment:
Total removal: 86.34 percent
Total biodegradation: 0.21 percent
Total sludge adsorption: 36.90 percent
Total to Air: 49.23 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.09 15.2 1000
Water 28.5 900 1000
Soil 64.5 1.8e+003 1000
Sediment 1.86 8.1e+003 0
Persistence Time: 279 hr