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CAS Number: 116-31-4
SMILES : O=CC=C(C=CC=C(C=CC(=C(CCC1)C)C1(C)C)C)C
CHEM : Retinal
MOL FOR: C20 H28 O1
MOL WT : 284.45
------------------------------ 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) = 7.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 370.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 97.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.91E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00254 (Modified Grain method)
MP (exp database): 63 deg C
Subcooled liquid VP: 4.31E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00575 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.004883
log Kow used: 7.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.97111 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.18E-003 atm-m3/mole (1.19E+002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.464E-003 atm-m3/mole (1.483E+002 Pa-m3/mole)
VP: 1.91E-005 mm Hg (source: MPBPVP)
WS: 0.00488 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.60 (KowWin est)
Log Kaw used: -1.317 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.917
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7128
Biowin2 (Non-Linear Model) : 0.9882
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3808 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4806 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4433
Biowin6 (MITI Non-Linear Model): 0.1729
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5746
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): 0.00575 Pa (4.31E-005 mm Hg)
Log Koa (Koawin est ): 8.917
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000522
Octanol/air (Koa) model: 0.000203
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0185
Mackay model : 0.0401
Octanol/air (Koa) model: 0.016
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 307.2805 E-12 cm3/molecule-sec
Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.062 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.501150 E-17 cm3/molecule-sec
Half-Life = 0.085 Days (at 7E11 mol/cm3)
Half-Life = 2.037 Hrs
Fraction sorbed to airborne particulates (phi):
0.0293 (Junge-Pankow, Mackay avg)
0.016 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.372E+004 L/kg (MCI method)
Log Koc: 4.137 (MCI method)
Koc : 7.936E+004 L/kg (Kow method)
Log Koc: 4.900 (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 v3.01):
Log BCF from regression-based method = 3.830 (BCF = 6759 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.1248 days (HL = 133.3 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.464 (BCF = 2912)
Log BAF Arnot-Gobas method (upper trophic) = 6.603 (BAF = 4.007e+006)
log Kow used: 7.60 (estimated)
Volatilization from Water:
Henry LC: 0.00118 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.558 hours
Half-Life from Model Lake : 169.3 hours (7.055 days)
Removal In Wastewater Treatment:
Total removal: 93.99 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.19 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.037 0.592 1000
Water 13.4 900 1000
Soil 83 1.8e+003 1000
Sediment 3.61 8.1e+003 0
Persistence Time: 1e+003 hr