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CAS Number: 104-51-8
SMILES : c(cccc1)(c1)CCCC
CHEM : Benzene, butyl-
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) = 4.01
Log Kow (Exper. database match) = 4.38
Exper. Ref: DEBRUIJN,J ET AL. (1989)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 190.76 (Adapted Stein & Brown method)
Melting Pt (deg C): -23.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.822 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 110 (Mean VP of Antoine & Grain methods)
MP (exp database): -87.9 deg C
BP (exp database): 183.3 deg C
VP (exp database): 1.06E+00 mm Hg (1.41E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 16.08
log Kow used: 4.38 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 11.8 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & HE,Y (2003)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 16.805 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: 1.77E-002 atm-m3/mole (1.80E+003 Pa-m3/mole)
Exper Database: 1.59E-02 atm-m3/mole (1.61E+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: 9.028E-003 atm-m3/mole (9.148E+002 Pa-m3/mole)
VP: 0.822 mm Hg (source: MPBPVP)
WS: 16.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.38 (exp database)
Log Kaw used: -0.187 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.567
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9748
Biowin2 (Non-Linear Model) : 0.9951
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1481 (weeks )
Biowin4 (Primary Survey Model) : 3.8595 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3975
Biowin6 (MITI Non-Linear Model): 0.5013
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1100
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.8291
BioHC Half-Life (days) : 6.7462
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 141 Pa (1.06 mm Hg)
Log Koa (Koawin est ): 4.567
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.12E-008
Octanol/air (Koa) model: 9.06E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.67E-007
Mackay model : 1.7E-006
Octanol/air (Koa) model: 7.25E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.7230 E-12 cm3/molecule-sec
Half-Life = 1.226 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.714 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.23E-006 (Junge-Pankow, Mackay avg)
7.25E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1482 L/kg (MCI method)
Log Koc: 3.171 (MCI method)
Koc : 6324 L/kg (Kow method)
Log Koc: 3.801 (Kow method)
Experimental Log Koc: 3.39 (database)
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 = 2.557 (BCF = 360.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0650 days (HL = 0.861 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.501 (BCF = 317.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.502 (BAF = 317.5)
log Kow used: 4.38 (expkow database)
Volatilization from Water:
Henry LC: 0.0159 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.225 hours
Half-Life from Model Lake : 110.5 hours (4.604 days)
Removal In Wastewater Treatment:
Total removal: 89.96 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 33.19 percent
Total to Air: 56.60 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 10.1 29.4 1000
Water 30 360 1000
Soil 58.3 720 1000
Sediment 1.5 3.24e+003 0
Persistence Time: 206 hr