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CAS Num: 072214-23-4
SMILES : O=C(OC(CCC=C(C=C)C)(C)C)C
CHEM : 5,7-Octadien-2-ol, 2,6-dimethyl-, acetate
MOL FOR: C12 H20 O2
MOL WT : 196.29
------------------------------ 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) = 4.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
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): 0.0826 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 11 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8.197
log Kow used: 4.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 40.617 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.42E-003 atm-m3/mole (1.43E+002 Pa-m3/mole)
Group Method: 1.14E-004 atm-m3/mole (1.16E+001 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: 2.603E-003 atm-m3/mole (2.637E+002 Pa-m3/mole)
VP: 0.0826 mm Hg (source: MPBPVP)
WS: 8.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.39 (KowWin est)
Log Kaw used: -1.236 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.626
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): 10.4 Pa (0.0778 mm Hg)
Log Koa (Koawin est ): 5.626
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.89E-007
Octanol/air (Koa) model: 1.04E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.04E-005
Mackay model : 2.31E-005
Octanol/air (Koa) model: 8.3E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 145.0746 E-12 cm3/molecule-sec
Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.885 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 18.000000 E-17 cm3/molecule-sec
Half-Life = 0.064 Days (at 7E11 mol/cm3)
Half-Life = 1.528 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.68E-005 (Junge-Pankow, Mackay avg)
8.3E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 420.8 L/kg (MCI method)
Log Koc: 2.624 (MCI method)
Koc : 1940 L/kg (Kow method)
Log Koc: 3.288 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
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
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.561 (BCF = 364.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3270 days (HL = 0.471 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.268 (BCF = 185.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.268 (BAF = 185.3)
log Kow used: 4.39 (estimated)
Volatilization from Water:
Henry LC: 0.000114 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 8.625 hours
Half-Life from Model Lake : 211.6 hours (8.815 days)
Removal In Wastewater Treatment:
Total removal: 51.97 percent
Total biodegradation: 0.46 percent
Total sludge adsorption: 48.87 percent
Total to Air: 2.64 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0644 0.82 1000
Water 15.8 900 1000
Soil 83.8 1.8e+003 1000
Sediment 0.368 8.1e+003 0
Persistence Time: 867 hr