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CAS Num: 000105-85-1
SMILES : O=COCCC(CCC=C(C)C)C
CHEM : 6-Octen-1-ol, 3,7-dimethyl-, formate
MOL FOR: C11 H20 O2
MOL WT : 184.28
------------------------------ 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) = 4.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 220.77 (Adapted Stein & Brown method)
Melting Pt (deg C): -9.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.126 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 16.8 (Mean VP of Antoine & Grain methods)
BP (exp database): 97-98 @ 15 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 19.61
log Kow used: 4.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 52.581 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.19E-003 atm-m3/mole (3.23E+002 Pa-m3/mole)
Group Method: 1.20E-003 atm-m3/mole (1.21E+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: 1.558E-003 atm-m3/mole (1.579E+002 Pa-m3/mole)
VP: 0.126 mm Hg (source: MPBPVP)
WS: 19.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.01 (KowWin est)
Log Kaw used: -0.885 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.895
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8340
Biowin2 (Non-Linear Model) : 0.9887
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9321 (weeks )
Biowin4 (Primary Survey Model) : 3.8108 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6621
Biowin6 (MITI Non-Linear Model): 0.7952
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6338
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): 15.6 Pa (0.117 mm Hg)
Log Koa (Koawin est ): 4.895
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.92E-007
Octanol/air (Koa) model: 1.93E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.95E-006
Mackay model : 1.54E-005
Octanol/air (Koa) model: 1.54E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 96.0873 E-12 cm3/molecule-sec
Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.336 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):
1.12E-005 (Junge-Pankow, Mackay avg)
1.54E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 328.2 L/kg (MCI method)
Log Koc: 2.516 (MCI method)
Koc : 1196 L/kg (Kow method)
Log Koc: 3.078 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.258E+001 L/mol-sec
Kb Half-Life at pH 8: 15.304 hours
Kb Half-Life at pH 7: 6.376 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.315 (BCF = 206.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7970 days (HL = 0.1596 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.809 (BCF = 64.37)
Log BAF Arnot-Gobas method (upper trophic) = 1.809 (BAF = 64.37)
log Kow used: 4.01 (estimated)
Volatilization from Water:
Henry LC: 0.0012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.048 hours
Half-Life from Model Lake : 136.2 hours (5.673 days)
Removal In Wastewater Treatment:
Total removal: 50.50 percent
Total biodegradation: 0.25 percent
Total sludge adsorption: 26.44 percent
Total to Air: 23.81 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.16 0.516 1000
Water 24.4 360 1000
Soil 75.1 720 1000
Sediment 0.341 3.24e+003 0
Persistence Time: 278 hr