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CAS Num: 092585-24-5
SMILES : OCC(C)CC(C)c1ccccc1
CHEM : Benzenebutanol, B, MOL FOR: C12 H18 O1
MOL WT : 178.28
------------------------------ 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) = 3.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 273.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 27.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00068 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0907 (Modified Grain method)
Subcooled liquid VP: 0.000718 mm Hg (25 deg C, Mod-Grain method)
: 0.0957 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 234
log Kow used: 3.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 309.03 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: 4.77E-007 atm-m3/mole (4.83E-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: 6.817E-007 atm-m3/mole (6.907E-002 Pa-m3/mole)
VP: 0.00068 mm Hg (source: MPBPVP)
WS: 234 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.38 (KowWin est)
Log Kaw used: -4.436 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.816
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0042
Biowin2 (Non-Linear Model) : 0.9815
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9123 (weeks )
Biowin4 (Primary Survey Model) : 3.6563 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4232
Biowin6 (MITI Non-Linear Model): 0.5111
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3555
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): 0.0957 Pa (0.000718 mm Hg)
Log Koa (Koawin est ): 7.816
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.13E-005
Octanol/air (Koa) model: 1.61E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00113
Mackay model : 0.0025
Octanol/air (Koa) model: 0.00128
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.8556 E-12 cm3/molecule-sec
Half-Life = 0.675 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.095 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00182 (Junge-Pankow, Mackay avg)
0.00128 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 341.1 L/kg (MCI method)
Log Koc: 2.533 (MCI method)
Koc : 241.7 L/kg (Kow method)
Log Koc: 2.383 (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 = 1.644 (BCF = 44.07 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6523 days (HL = 0.2227 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.835 (BCF = 68.35)
Log BAF Arnot-Gobas method (upper trophic) = 1.835 (BAF = 68.35)
log Kow used: 3.38 (estimated)
Volatilization from Water:
Henry LC: 4.77E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1640 hours (68.34 days)
Half-Life from Model Lake : 1.801E+004 hours (750.2 days)
Removal In Wastewater Treatment:
Total removal: 10.60 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 10.41 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.16 16.2 1000
Water 24.3 360 1000
Soil 74.1 720 1000
Sediment 0.351 3.24e+003 0
Persistence Time: 490 hr