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CAS Number: 6570-88-3
SMILES : CC(C)C(C)C(C)CO
CHEM :
MOL FOR: C8 H18 O1
MOL WT : 130.23
------------------------------ 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) = 2.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 163.23 (Adapted Stein & Brown method)
Melting Pt (deg C): -47.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.639 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 85.2 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1841
log Kow used: 2.58 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3610 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.10E-005 atm-m3/mole (3.14E+000 Pa-m3/mole)
Group Method: 6.74E-005 atm-m3/mole (6.83E+000 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: 5.948E-005 atm-m3/mole (6.026E+000 Pa-m3/mole)
VP: 0.639 mm Hg (source: MPBPVP)
WS: 1.84E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.58 (KowWin est)
Log Kaw used: -2.897 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.477
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8443
Biowin2 (Non-Linear Model) : 0.9070
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0713 (weeks )
Biowin4 (Primary Survey Model) : 3.7893 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3849
Biowin6 (MITI Non-Linear Model): 0.4945
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1790
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): 76 Pa (0.57 mm Hg)
Log Koa (Koawin est ): 5.477
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.95E-008
Octanol/air (Koa) model: 7.36E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.43E-006
Mackay model : 3.16E-006
Octanol/air (Koa) model: 5.89E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.0862 E-12 cm3/molecule-sec
Half-Life = 0.817 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.808 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.29E-006 (Junge-Pankow, Mackay avg)
5.89E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 25.99 L/kg (MCI method)
Log Koc: 1.415 (MCI method)
Koc : 87.24 L/kg (Kow method)
Log Koc: 1.941 (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 v3.01):
Log BCF from regression-based method = 1.373 (BCF = 23.58 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7072 days (HL = 0.1962 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.420 (BCF = 26.31)
Log BAF Arnot-Gobas method (upper trophic) = 1.420 (BAF = 26.31)
log Kow used: 2.58 (estimated)
Volatilization from Water:
Henry LC: 3.1E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 22.72 hours
Half-Life from Model Lake : 343.5 hours (14.31 days)
Removal In Wastewater Treatment:
Total removal: 4.95 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.20 percent
Total to Air: 1.64 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.44 19.6 1000
Water 33.9 360 1000
Soil 63.6 720 1000
Sediment 0.0988 3.24e+003 0
Persistence Time: 369 hr