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CAS Number: 27751-90-2
SMILES : O=C(OCC=C(CCC=C(C)C)C)CC
CHEM : 2,6-Octadien-1-ol, 3,7-dimethyl-, propanoate
MOL FOR: C13 H22 O2
MOL WT : 210.32
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 4.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 266.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 4.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0232 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.09 (Mean VP of Antoine & Grain methods)
BP (exp database): 253 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.22
log Kow used: 4.97 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 18.042 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.21E-003 atm-m3/mole (3.26E+002 Pa-m3/mole)
Group Method: 5.11E-004 atm-m3/mole (5.18E+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: 2.892E-003 atm-m3/mole (2.930E+002 Pa-m3/mole)
VP: 0.0232 mm Hg (source: MPBPVP)
WS: 2.22 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.97 (KowWin est)
Log Kaw used: -0.882 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.852
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8216
Biowin2 (Non-Linear Model) : 0.9837
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8746 (weeks )
Biowin4 (Primary Survey Model) : 3.7733 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6419
Biowin6 (MITI Non-Linear Model): 0.6798
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6466
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): 3.04 Pa (0.0228 mm Hg)
Log Koa (Koawin est ): 5.852
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.87E-007
Octanol/air (Koa) model: 1.75E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.56E-005
Mackay model : 7.89E-005
Octanol/air (Koa) model: 1.4E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 178.4569 E-12 cm3/molecule-sec
Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.719 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
5.73E-005 (Junge-Pankow, Mackay avg)
1.4E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 959.5 L/kg (MCI method)
Log Koc: 2.982 (MCI method)
Koc : 4060 L/kg (Kow method)
Log Koc: 3.609 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.926E-001 L/mol-sec
Kb Half-Life at pH 8: 27.415 days
Kb Half-Life at pH 7: 274.146 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.944 (BCF = 878.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0356 days (HL = 0.9212 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.566 (BCF = 368)
Log BAF Arnot-Gobas method (upper trophic) = 2.568 (BAF = 369.6)
log Kow used: 4.97 (estimated)
Volatilization from Water:
Henry LC: 0.000511 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.141 hours
Half-Life from Model Lake : 155.9 hours (6.495 days)
Removal In Wastewater Treatment:
Total removal: 78.39 percent
Total biodegradation: 0.63 percent
Total sludge adsorption: 73.92 percent
Total to Air: 3.83 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0469 0.262 1000
Water 18.8 360 1000
Soil 80.5 720 1000
Sediment 0.637 3.24e+003 0
Persistence Time: 389 hr