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CAS Number: 66455-17-2
SMILES : OCCCCCCCCC
CHEM : Alcohols, C9-11
MOL FOR: C9 H20 O1
MOL WT : 144.26
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.30
Log Kow (Exper. database match) = 3.77
Exper. Ref: TEWARI,YB ET AL. (1982)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 220.09 (Adapted Stein & Brown method)
Melting Pt (deg C): -3.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0328 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.38 (Mean VP of Antoine & Grain methods)
MP (exp database): -5 deg C
BP (exp database): 213.3 deg C
VP (exp database): 2.27E-02 mm Hg (3.03E+000 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 156.8
log Kow used: 3.77 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 140 mg/L (25 deg C)
Exper. Ref: BARTON,AFM (1984)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 246.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.12E-005 atm-m3/mole (4.17E+000 Pa-m3/mole)
Group Method: 5.48E-005 atm-m3/mole (5.55E+000 Pa-m3/mole)
Exper Database: 3.08E-05 atm-m3/mole (3.12E+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: 3.971E-005 atm-m3/mole (4.023E+000 Pa-m3/mole)
VP: 0.0328 mm Hg (source: MPBPVP)
WS: 157 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.77 (exp database)
Log Kaw used: -2.900 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.670
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9460
Biowin2 (Non-Linear Model) : 0.9806
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3387 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0381 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8398
Biowin6 (MITI Non-Linear Model): 0.9438
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7795
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): 3.03 Pa (0.0227 mm Hg)
Log Koa (Koawin est ): 6.670
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.91E-007
Octanol/air (Koa) model: 1.15E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.58E-005
Mackay model : 7.93E-005
Octanol/air (Koa) model: 9.18E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.9553 E-12 cm3/molecule-sec
Half-Life = 0.766 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.197 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.75E-005 (Junge-Pankow, Mackay avg)
9.18E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 69.77 L/kg (MCI method)
Log Koc: 1.844 (MCI method)
Koc : 397.2 L/kg (Kow method)
Log Koc: 2.599 (Kow method)
Experimental Log Koc: 1.89 (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 = 2.154 (BCF = 142.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3371 days (HL = 0.4601 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.171 (BCF = 148.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.171 (BAF = 148.2)
log Kow used: 3.77 (expkow database)
Volatilization from Water:
Henry LC: 3.08E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 24.06 hours (1.002 days)
Half-Life from Model Lake : 363.2 hours (15.13 days)
Removal In Wastewater Treatment:
Total removal: 21.94 percent
Total biodegradation: 0.24 percent
Total sludge adsorption: 20.37 percent
Total to Air: 1.32 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.92 18.4 1000
Water 29.6 208 1000
Soil 67.4 416 1000
Sediment 0.122 1.87e+003 0
Persistence Time: 264 hr