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CAS Number: 151455-08-2
SMILES : CC(=CCCC(=CCOc1c(cc(cc1)C(=O))OC)C)C
CHEM : 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxybenzaldehyde
MOL FOR: C18 H24 O3
MOL WT : 288.39
------------------------------ 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) = 5.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 380.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 113.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.36E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000448 (Modified Grain method)
Subcooled liquid VP: 2.52E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00336 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.3132
log Kow used: 5.46 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.59892 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.49E-007 atm-m3/mole (6.57E-002 Pa-m3/mole)
Group Method: 5.73E-005 atm-m3/mole (5.81E+000 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: 4.071E-006 atm-m3/mole (4.125E-001 Pa-m3/mole)
VP: 3.36E-006 mm Hg (source: MPBPVP)
WS: 0.313 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.46 (KowWin est)
Log Kaw used: -4.576 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.036
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1587
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4679 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7825 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8430
Biowin6 (MITI Non-Linear Model): 0.7978
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6410
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): 0.00336 Pa (2.52E-005 mm Hg)
Log Koa (Koawin est ): 10.036
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000893
Octanol/air (Koa) model: 0.00267
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0312
Mackay model : 0.0667
Octanol/air (Koa) model: 0.176
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 209.3456 E-12 cm3/molecule-sec
Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.613 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):
0.049 (Junge-Pankow, Mackay avg)
0.176 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 762.6 L/kg (MCI method)
Log Koc: 2.882 (MCI method)
Koc : 6726 L/kg (Kow method)
Log Koc: 3.828 (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 = 3.268 (BCF = 1853 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.1305 days (HL = 13.51 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.601 (BCF = 3988)
Log BAF Arnot-Gobas method (upper trophic) = 4.042 (BAF = 1.101e+004)
log Kow used: 5.46 (estimated)
Volatilization from Water:
Henry LC: 5.73E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 19.08 hours
Half-Life from Model Lake : 350.6 hours (14.61 days)
Removal In Wastewater Treatment:
Total removal: 87.81 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 86.86 percent
Total to Air: 0.21 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0158 0.254 1000
Water 15.9 900 1000
Soil 83.4 1.8e+003 1000
Sediment 0.66 8.1e+003 0
Persistence Time: 966 hr