SMILES : OCCC(CCC=C(C)C)C
CHEM : 6-Octen-1-ol, 3,7-dimethyl-, (R)-
CAS NUM: 001117-61-9
MOL FOR: C10 H20 O1
MOL WT : 156.27
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 3.56
Log Kow (Exper. database match) = 3.91
Exper. Ref: Griffin,S et al. (1999)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 228.21 (Adapted Stein & Brown method)
Melting Pt (deg C): -12.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0169 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
BP (exp database): 224 deg C
VP (exp database): 4.41E-02 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 105.5
log Kow used: 3.91 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 472.85 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.68E-005 atm-m3/mole
Group Method: 2.13E-005 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 3.294E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.91 (exp database)
Log Kaw used: -2.634 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.544
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8319
Biowin2 (Non-Linear Model) : 0.8707
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0138 (weeks )
Biowin4 (Primary Survey Model) : 3.7517 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5628
Biowin6 (MITI Non-Linear Model): 0.6734
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5947
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): 5.88 Pa (0.0441 mm Hg)
Log Koa (Koawin est ): 6.544
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.1E-007
Octanol/air (Koa) model: 8.59E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.84E-005
Mackay model : 4.08E-005
Octanol/air (Koa) model: 6.87E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 98.4101 E-12 cm3/molecule-sec
Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.304 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 2.96E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 70.79
Log Koc: 1.850
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.311 (BCF = 204.5)
log Kow used: 3.91 (expkow database)
Volatilization from Water:
Henry LC: 5.68E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 22.98 hours
Half-Life from Model Lake : 259.3 hours (10.8 days)
Removal In Wastewater Treatment:
Total removal: 27.99 percent
Total biodegradation: 0.28 percent
Total sludge adsorption: 25.54 percent
Total to Air: 2.17 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0619 0.514 1000
Water 21.6 360 1000
Soil 76 720 1000
Sediment 2.27 3.24e+003 0
Persistence Time: 452 hr