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CAS Num: 002313-65-7
SMILES : OC(C)C(C)CCC
CHEM : 2-HEXANOL, 3-METHYL-
MOL FOR: C7 H16 O1
MOL WT : 116.21
------------------------------ 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) = 2.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 147.50 (Adapted Stein & Brown method)
Melting Pt (deg C): -50.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.55 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 207 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4725
log Kow used: 2.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6618.9 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.34E-005 atm-m3/mole (2.37E+000 Pa-m3/mole)
Group Method: 5.48E-005 atm-m3/mole (5.55E+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: 5.016E-005 atm-m3/mole (5.082E+000 Pa-m3/mole)
VP: 1.55 mm Hg (source: MPBPVP)
WS: 4.73E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.17 (KowWin est)
Log Kaw used: -3.019 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.189
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8510
Biowin2 (Non-Linear Model) : 0.9225
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1023 (weeks )
Biowin4 (Primary Survey Model) : 3.8095 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5263
Biowin6 (MITI Non-Linear Model): 0.7095
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4504
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): 187 Pa (1.4 mm Hg)
Log Koa (Koawin est ): 5.189
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.61E-008
Octanol/air (Koa) model: 3.79E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.8E-007
Mackay model : 1.29E-006
Octanol/air (Koa) model: 3.03E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.4904 E-12 cm3/molecule-sec
Half-Life = 0.738 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.858 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.33E-007 (Junge-Pankow, Mackay avg)
3.03E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 15.87 L/kg (MCI method)
Log Koc: 1.201 (MCI method)
Koc : 51.75 L/kg (Kow method)
Log Koc: 1.714 (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 = 1.097 (BCF = 12.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8293 days (HL = 0.1482 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.079 (BCF = 11.99)
Log BAF Arnot-Gobas method (upper trophic) = 1.079 (BAF = 11.99)
log Kow used: 2.17 (estimated)
Volatilization from Water:
Henry LC: 2.34E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 28.07 hours (1.17 days)
Half-Life from Model Lake : 396.6 hours (16.53 days)
Removal In Wastewater Treatment:
Total removal: 3.68 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.32 percent
Total to Air: 1.27 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.3 17.7 1000
Water 37 360 1000
Soil 60.6 720 1000
Sediment 0.0925 3.24e+003 0
Persistence Time: 358 hr