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CAS Num: 000068-26-8
SMILES : OCC=C(C=CC=C(C=CC(=C(CCC1)C)C1(C)C)C)C
CHEM : Retinol
MOL FOR: C20 H30 O1
MOL WT : 286.46
------------------------------ 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) = 7.62
Log Kow (Exper. database match) = 5.68
Exper. Ref: BIOBYTE (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 384.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 111.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.31E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 3.08E-005 (Modified Grain method)
MP (exp database): 63.5 deg C
Subcooled liquid VP: 5.29E-007 mm Hg (25 deg C, Mod-Grain method)
: 7.05E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.6713
log Kow used: 5.68 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.88771 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.16E-004 atm-m3/mole (1.18E+001 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: 1.297E-007 atm-m3/mole (1.314E-002 Pa-m3/mole)
VP: 2.31E-007 mm Hg (source: MPBPVP)
WS: 0.671 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.68 (exp database)
Log Kaw used: -2.324 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.004
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5860
Biowin2 (Non-Linear Model) : 0.1592
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5140 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4105 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2365
Biowin6 (MITI Non-Linear Model): 0.0505
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5384
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): 7.05E-005 Pa (5.29E-007 mm Hg)
Log Koa (Koawin est ): 8.004
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0425
Octanol/air (Koa) model: 2.48E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.606
Mackay model : 0.773
Octanol/air (Koa) model: 0.00198
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 400.4015 E-12 cm3/molecule-sec
Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.233 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):
0.689 (Junge-Pankow, Mackay avg)
0.00198 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.655E+004 L/kg (MCI method)
Log Koc: 4.424 (MCI method)
Koc : 4523 L/kg (Kow method)
Log Koc: 3.655 (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 = 3.415 (BCF = 2598 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.2456 days (HL = 17.6 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.696 (BCF = 4962)
Log BAF Arnot-Gobas method (upper trophic) = 4.425 (BAF = 2.664e+004)
log Kow used: 5.68 (expkow database)
Volatilization from Water:
Henry LC: 0.000116 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 10.27 hours
Half-Life from Model Lake : 254 hours (10.58 days)
Removal In Wastewater Treatment:
Total removal: 90.22 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 89.23 percent
Total to Air: 0.24 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0159 0.306 1000
Water 10.6 900 1000
Soil 73.7 1.8e+003 1000
Sediment 15.7 8.1e+003 0
Persistence Time: 1.18e+003 hr