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: 003360-41-6
SMILES : OCCCCc(cccc1)c1
CHEM : Benzenebutanol
MOL FOR: C10 H14 O1
MOL WT : 150.22
------------------------------ 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) = 2.55
Log Kow (Exper. database match) = 2.35
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 260.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 27.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00156 (Modified Grain method)
VP (Pa, 25 deg C) : 0.208 (Modified Grain method)
BP (exp database): 140 @ 14 mm Hg deg C
Subcooled liquid VP: 0.00164 mm Hg (25 deg C, Mod-Grain method)
: 0.219 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2411
log Kow used: 2.35 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1099.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.09E-007 atm-m3/mole (5.15E-002 Pa-m3/mole)
Group Method: 2.03E-007 atm-m3/mole (2.06E-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: 1.279E-007 atm-m3/mole (1.296E-002 Pa-m3/mole)
VP: 0.00156 mm Hg (source: MPBPVP)
WS: 2.41E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.35 (exp database)
Log Kaw used: -4.682 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.032
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0175
Biowin2 (Non-Linear Model) : 0.9875
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9743 (weeks )
Biowin4 (Primary Survey Model) : 3.6968 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5600
Biowin6 (MITI Non-Linear Model): 0.7227
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6661
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.219 Pa (0.00164 mm Hg)
Log Koa (Koawin est ): 7.032
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.37E-005
Octanol/air (Koa) model: 2.64E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000495
Mackay model : 0.0011
Octanol/air (Koa) model: 0.000211
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.9809 E-12 cm3/molecule-sec
Half-Life = 0.824 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.888 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000796 (Junge-Pankow, Mackay avg)
0.000211 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 129.9 L/kg (MCI method)
Log Koc: 2.114 (MCI method)
Koc : 65.09 L/kg (Kow method)
Log Koc: 1.814 (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 = 0.962 (BCF = 9.161 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0465 days (HL = 0.08984 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.130 (BCF = 13.49)
Log BAF Arnot-Gobas method (upper trophic) = 1.130 (BAF = 13.49)
log Kow used: 2.35 (expkow database)
Volatilization from Water:
Henry LC: 2.03E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3536 hours (147.3 days)
Half-Life from Model Lake : 3.868E+004 hours (1612 days)
Removal In Wastewater Treatment:
Total removal: 2.75 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.63 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.12 19.8 1000
Water 24.6 360 1000
Soil 74.2 720 1000
Sediment 0.171 3.24e+003 0
Persistence Time: 516 hr