SMILES : O=COC(C=C)(CCC=C(C)C)C
CHEM : 1,6-Octadien-3-ol, 3,7-dimethyl-, formate
CAS NUM: 000115-99-1
MOL FOR: C11 H18 O2
MOL WT : 182.26
------------------------------ 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) = 3.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 211.74 (Adapted Stein & Brown method)
Melting Pt (deg C): -4.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.2 (Mean VP of Antoine & Grain methods)
BP (exp database): 100-103 @ 10 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 28.25
log Kow used: 3.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 79.028 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.38E-003 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.698E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.84 (KowWin est)
Log Kaw used: -1.012 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.852
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6510
Biowin2 (Non-Linear Model) : 0.9414
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7245 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6603 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7061
Biowin6 (MITI Non-Linear Model): 0.7577
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1929
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): 24.5 Pa (0.184 mm Hg)
Log Koa (Koawin est ): 4.852
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.22E-007
Octanol/air (Koa) model: 1.75E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.42E-006
Mackay model : 9.78E-006
Octanol/air (Koa) model: 1.4E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 116.2011 E-12 cm3/molecule-sec
Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.105 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.174999 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.222 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 7.1E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 335
Log Koc: 2.525
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 5.656E+000 L/mol-sec
Kb Half-Life at pH 8: 1.418 days
Kb Half-Life at pH 7: 14.183 days
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.256 (BCF = 180.4)
log Kow used: 3.84 (estimated)
Volatilization from Water:
Henry LC: 0.00238 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.443 hours
Half-Life from Model Lake : 131.9 hours (5.494 days)
Removal In Wastewater Treatment:
Total removal: 57.82 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 18.50 percent
Total to Air: 39.15 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0597 0.494 1000
Water 11.5 900 1000
Soil 86.6 1.8e+003 1000
Sediment 1.86 8.1e+003 0
Persistence Time: 724 hr