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: 000538-68-1
SMILES : c(cccc1)(c1)CCCCC
CHEM : Benzene, pentyl-
MOL FOR: C11 H16
MOL WT : 148.25
------------------------------ 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) = 4.50
Log Kow (Exper. database match) = 4.90
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 210.64 (Adapted Stein & Brown method)
Melting Pt (deg C): -11.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.275 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 36.7 (Mean VP of Antoine & Grain methods)
MP (exp database): -75 deg C
BP (exp database): 205.4 deg C
VP (exp database): 4.39E-01 mm Hg (5.85E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.048
log Kow used: 4.90 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 3.37 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.39 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.85E-002 atm-m3/mole (1.87E+003 Pa-m3/mole)
Group Method: 2.50E-002 atm-m3/mole (2.54E+003 Pa-m3/mole)
Exper Database: 2.54E-02 atm-m3/mole (2.57E+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: 1.063E-002 atm-m3/mole (1.077E+003 Pa-m3/mole)
VP: 0.275 mm Hg (source: MPBPVP)
WS: 5.05 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.90 (exp database)
Log Kaw used: 0.016 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.884
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9682
Biowin2 (Non-Linear Model) : 0.9941
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1171 (weeks )
Biowin4 (Primary Survey Model) : 3.8393 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4051
Biowin6 (MITI Non-Linear Model): 0.5075
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1360
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.8955
BioHC Half-Life (days) : 7.8607
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 58.5 Pa (0.439 mm Hg)
Log Koa (Koawin est ): 4.884
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.13E-008
Octanol/air (Koa) model: 1.88E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.85E-006
Mackay model : 4.1E-006
Octanol/air (Koa) model: 1.5E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.1361 E-12 cm3/molecule-sec
Half-Life = 1.055 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.663 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.98E-006 (Junge-Pankow, Mackay avg)
1.5E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2700 L/kg (MCI method)
Log Koc: 3.431 (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 v3.00):
Log BCF from regression-based method = 2.900 (BCF = 794.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0831 days (HL = 1.211 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.675 (BCF = 473.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.678 (BAF = 476.4)
log Kow used: 4.90 (expkow database)
Volatilization from Water:
Henry LC: 0.0254 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.271 hours
Half-Life from Model Lake : 116 hours (4.831 days)
Removal In Wastewater Treatment:
Total removal: 94.48 percent
Total biodegradation: 0.25 percent
Total sludge adsorption: 51.50 percent
Total to Air: 42.73 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 8.56 25.3 1000
Water 28.6 360 1000
Soil 60.4 720 1000
Sediment 2.45 3.24e+003 0
Persistence Time: 216 hr