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CAS Number: 538-93-2
SMILES : c(cccc1)(c1)CC(C)C
CHEM : Benzene, (2-methylpropyl)-
MOL FOR: C10 H14
MOL WT : 134.22
------------------------------ 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) = 3.94
Log Kow (Exper. database match) = 4.68
Exper. Ref: SHERBLOM,PM & EGANHOUSE,RP (1988)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 178.35 (Adapted Stein & Brown method)
Melting Pt (deg C): -34.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.37 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 183 (Mean VP of Antoine & Grain methods)
MP (exp database): -51.4 deg C
BP (exp database): 172.7 deg C
VP (exp database): 1.93E+00 mm Hg (2.57E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8.912
log Kow used: 4.68 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 10.1 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 28.164 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.39E-002 atm-m3/mole (1.41E+003 Pa-m3/mole)
Group Method: 2.13E-002 atm-m3/mole (2.16E+003 Pa-m3/mole)
Exper Database: 3.38E-02 atm-m3/mole (3.42E+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: 2.715E-002 atm-m3/mole (2.751E+003 Pa-m3/mole)
VP: 1.37 mm Hg (source: MPBPVP)
WS: 8.91 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.68 (exp database)
Log Kaw used: 0.140 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.540
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8664
Biowin2 (Non-Linear Model) : 0.9701
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8497 (weeks )
Biowin4 (Primary Survey Model) : 3.5904 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2484
Biowin6 (MITI Non-Linear Model): 0.2821
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1303
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.8904
BioHC Half-Life (days) : 7.7689
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 257 Pa (1.93 mm Hg)
Log Koa (Koawin est ): 4.540
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.17E-008
Octanol/air (Koa) model: 8.51E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.21E-007
Mackay model : 9.33E-007
Octanol/air (Koa) model: 6.81E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.7146 E-12 cm3/molecule-sec
Half-Life = 1.227 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.728 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.77E-007 (Junge-Pankow, Mackay avg)
6.81E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1246 L/kg (MCI method)
Log Koc: 3.096 (MCI method)
Koc : 1.152E+004 L/kg (Kow method)
Log Koc: 4.061 (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 = 2.755 (BCF = 568.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0014 days (HL = 0.9968 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.586 (BCF = 385.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.587 (BAF = 386.3)
log Kow used: 4.68 (expkow database)
Volatilization from Water:
Henry LC: 0.0338 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.202 hours
Half-Life from Model Lake : 110.3 hours (4.594 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 95.30 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 42.64 percent
Total to Air: 52.48 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 15.3 29.4 1000
Water 41.8 360 1000
Soil 41.1 720 1000
Sediment 1.79 3.24e+003 0
Persistence Time: 148 hr