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CAS Number: 152040-72-7
SMILES : CC(=CCCC(=CCCC(C)(CC(=O))O)C)C
CHEM : (6E)-3-hydroxy-3,7,11-trimethyldodeca-6,10-dienal
MOL FOR: C15 H26 O2
MOL WT : 238.37
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 4.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 328.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 65.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.96E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00119 (Modified Grain method)
Subcooled liquid VP: 2.14E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00286 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 17.97
log Kow used: 4.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 212.84 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.06E-007 atm-m3/mole (1.08E-002 Pa-m3/mole)
Group Method: 4.15E-009 atm-m3/mole (4.21E-004 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: 1.564E-007 atm-m3/mole (1.585E-002 Pa-m3/mole)
VP: 8.96E-006 mm Hg (source: MPBPVP)
WS: 18 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.32 (KowWin est)
Log Kaw used: -5.363 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.683
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7348
Biowin2 (Non-Linear Model) : 0.9938
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4826 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5470 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7431
Biowin6 (MITI Non-Linear Model): 0.7444
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2890
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): 0.00285 Pa (2.14E-005 mm Hg)
Log Koa (Koawin est ): 9.683
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00105
Octanol/air (Koa) model: 0.00118
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0366
Mackay model : 0.0776
Octanol/air (Koa) model: 0.0865
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 206.0986 E-12 cm3/molecule-sec
Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.623 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):
0.0571 (Junge-Pankow, Mackay avg)
0.0865 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 60.31 L/kg (MCI method)
Log Koc: 1.780 (MCI method)
Koc : 472 L/kg (Kow method)
Log Koc: 2.674 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.521 (BCF = 331.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4280 days (HL = 2.679 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.868 (BCF = 738.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.872 (BAF = 744.2)
log Kow used: 4.32 (estimated)
Volatilization from Water:
Henry LC: 4.15E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.178E+005 hours (9076 days)
Half-Life from Model Lake : 2.376E+006 hours (9.901E+004 days)
Removal In Wastewater Treatment:
Total removal: 46.35 percent
Total biodegradation: 0.45 percent
Total sludge adsorption: 45.90 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0104 0.255 1000
Water 25.6 900 1000
Soil 74.3 1.8e+003 1000
Sediment 0.122 8.1e+003 0
Persistence Time: 978 hr