SMILES : O=C(OC(C=C)(CCC=C(C)C)C)C
CHEM : 1,6-Octadien-3-ol, 3,7-dimethyl-, acetate, (R)-
CAS NUM: 016509-46-9
MOL FOR: C12 H20 O2
MOL WT : 196.29
------------------------------ 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) = 4.39
Log Kow (Exper. database match) = 3.93
Exper. Ref: Griffin,S et al. (1999)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 228.95 (Adapted Stein & Brown method)
Melting Pt (deg C): -2.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.131 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
BP (exp database): 220 deg C
VP (exp database): 1.11E-01 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 20.12
log Kow used: 3.93 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 40.617 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.74E-003 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.682E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.93 (exp database)
Log Kaw used: -1.148 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.078
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6443
Biowin2 (Non-Linear Model) : 0.9294
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6935 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6401 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6648
Biowin6 (MITI Non-Linear Model): 0.6802
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1133
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): 14.8 Pa (0.111 mm Hg)
Log Koa (Koawin est ): 5.078
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.03E-007
Octanol/air (Koa) model: 2.94E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.32E-006
Mackay model : 1.62E-005
Octanol/air (Koa) model: 2.35E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 116.2433 E-12 cm3/molecule-sec
Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.104 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): 1.18E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 517.9
Log Koc: 2.714
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 4.610E-002 L/mol-sec
Kb Half-Life at pH 8: 174.013 days
Kb Half-Life at pH 7: 4.764 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.326 (BCF = 211.9)
log Kow used: 3.93 (expkow database)
Volatilization from Water:
Henry LC: 0.00174 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.801 hours
Half-Life from Model Lake : 138.2 hours (5.759 days)
Removal In Wastewater Treatment:
Total removal: 54.06 percent
Total biodegradation: 0.21 percent
Total sludge adsorption: 22.37 percent
Total to Air: 31.48 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0507 0.494 1000
Water 10.5 900 1000
Soil 87.4 1.8e+003 1000
Sediment 2.1 8.1e+003 0
Persistence Time: 806 hr