This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 000535-77-3
SMILES : c(cccc1C(C)C)(c1)C
CHEM : Benzene, 1-methyl-3-(1-methylethyl)-
MOL FOR: C10 H14
MOL WT : 134.22
------------------------------ 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) = 4.00
Log Kow (Exper. database match) = 4.50
Exper. Ref: SHERBLOM,PM & EGANHOUSE,RP (1988)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 178.34 (Adapted Stein & Brown method)
Melting Pt (deg C): -28.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.22 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 163 (Mean VP of Antoine & Grain methods)
MP (exp database): -63.7 deg C
BP (exp database): 175.1 deg C
VP (exp database): 1.72E+00 mm Hg (2.29E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 12.7
log Kow used: 4.50 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 42.5 mg/L (25 deg C)
Exper. Ref: LUN,R ET AL. (1997)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 28.93 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.16E-002 atm-m3/mole (1.17E+003 Pa-m3/mole)
Group Method: 1.31E-002 atm-m3/mole (1.33E+003 Pa-m3/mole)
Exper Database: 7.15E-03 atm-m3/mole (7.24E+002 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: 1.697E-002 atm-m3/mole (1.719E+003 Pa-m3/mole)
VP: 1.22 mm Hg (source: MPBPVP)
WS: 12.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.50 (exp database)
Log Kaw used: -0.534 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.034
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7930
Biowin2 (Non-Linear Model) : 0.9052
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7529 (weeks )
Biowin4 (Primary Survey Model) : 3.5170 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3782
Biowin6 (MITI Non-Linear Model): 0.4353
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1579
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.0220
BioHC Half-Life (days) : 10.5190
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 229 Pa (1.72 mm Hg)
Log Koa (Koawin est ): 5.034
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.31E-008
Octanol/air (Koa) model: 2.65E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.72E-007
Mackay model : 1.05E-006
Octanol/air (Koa) model: 2.12E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.4870 E-12 cm3/molecule-sec
Half-Life = 0.738 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.860 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.6E-007 (Junge-Pankow, Mackay avg)
2.12E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1120 L/kg (MCI method)
Log Koc: 3.049 (MCI method)
Koc : 8038 L/kg (Kow method)
Log Koc: 3.905 (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 = 2.636 (BCF = 432.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4358 days (HL = 2.728 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.633 (BCF = 429.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.634 (BAF = 430.6)
log Kow used: 4.50 (expkow database)
Volatilization from Water:
Henry LC: 0.00715 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.277 hours
Half-Life from Model Lake : 111.1 hours (4.628 days)
Removal In Wastewater Treatment:
Total removal: 83.43 percent
Total biodegradation: 0.26 percent
Total sludge adsorption: 41.65 percent
Total to Air: 41.51 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.55 17.7 1000
Water 25.9 360 1000
Soil 67.5 720 1000
Sediment 1.01 3.24e+003 0
Persistence Time: 242 hr