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CAS Num: 000127-47-9
SMILES : O=C(OCC=C(C=CC=C(C=CC(=C(CCC1)C)C1(C)C)C)C)C
CHEM : Retinol, acetate
MOL FOR: C22 H32 O2
MOL WT : 328.50
------------------------------ 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) = 8.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 390.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 114.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.84E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000246 (Modified Grain method)
Subcooled liquid VP: 1.43E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0019 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.0003555
log Kow used: 8.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.045812 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.58E-003 atm-m3/mole (7.68E+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: 2.237E-003 atm-m3/mole (2.267E+002 Pa-m3/mole)
VP: 1.84E-006 mm Hg (source: MPBPVP)
WS: 0.000356 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.63 (KowWin est)
Log Kaw used: -0.509 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.139
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5814
Biowin2 (Non-Linear Model) : 0.6683
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4013 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4493 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2944
Biowin6 (MITI Non-Linear Model): 0.0638
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5789
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): 0.00191 Pa (1.43E-005 mm Hg)
Log Koa (Koawin est ): 9.139
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00157
Octanol/air (Koa) model: 0.000338
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0538
Mackay model : 0.112
Octanol/air (Koa) model: 0.0263
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 398.5291 E-12 cm3/molecule-sec
Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.324 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 46.881248 E-17 cm3/molecule-sec
Half-Life = 0.024 Days (at 7E11 mol/cm3)
Half-Life = 35.200 Min
Fraction sorbed to airborne particulates (phi):
0.0828 (Junge-Pankow, Mackay avg)
0.0263 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.419E+005 L/kg (MCI method)
Log Koc: 5.152 (MCI method)
Koc : 4.296E+005 L/kg (Kow method)
Log Koc: 5.633 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.467E-001 L/mol-sec
Kb Half-Life at pH 8: 23.141 days
Kb Half-Life at pH 7: 231.410 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.325 (BCF = 2114 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.5907 days (HL = 38.97 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.205 (BCF = 160.3)
Log BAF Arnot-Gobas method (upper trophic) = 5.176 (BAF = 1.5e+005)
log Kow used: 8.63 (estimated)
Volatilization from Water:
Henry LC: 0.00758 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.989 hours
Half-Life from Model Lake : 173.7 hours (7.237 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.24 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0146 0.307 1000
Water 16 900 1000
Soil 77.9 1.8e+003 1000
Sediment 6.02 8.1e+003 0
Persistence Time: 1.09e+003 hr