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CAS Number: 25755-72-0
SMILES : OC(CCCC)Cc(cccc1)c1
CHEM : Benzeneethanol, a-butyl-
MOL FOR: C12 H18 O1
MOL WT : 178.28
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 278.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 36.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000426 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0568 (Modified Grain method)
Subcooled liquid VP: 0.00054 mm Hg (25 deg C, Mod-Grain method)
: 0.072 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 202.6
log Kow used: 3.46 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 184.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.96E-007 atm-m3/mole (9.08E-002 Pa-m3/mole)
Group Method: 6.74E-007 atm-m3/mole (6.83E-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: 4.932E-007 atm-m3/mole (4.998E-002 Pa-m3/mole)
VP: 0.000426 mm Hg (source: MPBPVP)
WS: 203 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.46 (KowWin est)
Log Kaw used: -4.436 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.896
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1126
Biowin2 (Non-Linear Model) : 0.9970
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2107 (weeks )
Biowin4 (Primary Survey Model) : 3.9254 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4263
Biowin6 (MITI Non-Linear Model): 0.5169
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1029
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.072 Pa (0.00054 mm Hg)
Log Koa (Koawin est ): 7.896
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.17E-005
Octanol/air (Koa) model: 1.93E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0015
Mackay model : 0.00332
Octanol/air (Koa) model: 0.00154
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.5487 E-12 cm3/molecule-sec
Half-Life = 0.521 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.246 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00241 (Junge-Pankow, Mackay avg)
0.00154 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 379.7 L/kg (MCI method)
Log Koc: 2.579 (MCI method)
Koc : 267.6 L/kg (Kow method)
Log Koc: 2.427 (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 = 1.693 (BCF = 49.28 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6901 days (HL = 0.2041 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.826 (BCF = 66.92)
Log BAF Arnot-Gobas method (upper trophic) = 1.826 (BAF = 66.92)
log Kow used: 3.46 (estimated)
Volatilization from Water:
Henry LC: 6.74E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1161 hours (48.38 days)
Half-Life from Model Lake : 1.278E+004 hours (532.5 days)
Removal In Wastewater Treatment:
Total removal: 12.18 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 11.97 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.01 12.5 1000
Water 24.7 360 1000
Soil 73.9 720 1000
Sediment 0.389 3.24e+003 0
Persistence Time: 478 hr