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CAS Num: 000302-79-4
SMILES : O=C(O)C=C(C=CC=C(C=CC(=C(CCC1)C)C1(C)C)C)C
CHEM : Retinoic acid
MOL FOR: C20 H28 O2
MOL WT : 300.44
------------------------------ 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) = 7.85
Log Kow (Exper. database match) = 6.30
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 411.79 (Adapted Stein & Brown method)
Melting Pt (deg C): 147.95 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.02E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.36E-005 (Modified Grain method)
MP (exp database): 181 deg C
Subcooled liquid VP: 4.29E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000572 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.1263
log Kow used: 6.30 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.23409 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.50E-006 atm-m3/mole (9.63E-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: 3.193E-007 atm-m3/mole (3.235E-002 Pa-m3/mole)
VP: 1.02E-007 mm Hg (source: MPBPVP)
WS: 0.126 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.30 (exp database)
Log Kaw used: -3.411 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.711
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4933
Biowin2 (Non-Linear Model) : 0.0880
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6877 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6464 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1655
Biowin6 (MITI Non-Linear Model): 0.0257
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5104
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): 0.000572 Pa (4.29E-006 mm Hg)
Log Koa (Koawin est ): 9.711
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00524
Octanol/air (Koa) model: 0.00126
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.159
Mackay model : 0.296
Octanol/air (Koa) model: 0.0917
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 292.5375 E-12 cm3/molecule-sec
Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.325 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 17.923750 E-17 cm3/molecule-sec
Half-Life = 0.064 Days (at 7E11 mol/cm3)
Half-Life = 1.534 Hrs
Fraction sorbed to airborne particulates (phi):
0.227 (Junge-Pankow, Mackay avg)
0.0917 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.007E+004 L/kg (MCI method)
Log Koc: 4.303 (MCI method)
Koc : 4370 L/kg (Kow method)
Log Koc: 3.640 (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 = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.8180 days (HL = 65.76 days)
Log BCF Arnot-Gobas method (upper trophic) = 4.001 (BCF = 1.003e+004)
Log BAF Arnot-Gobas method (upper trophic) = 5.916 (BAF = 8.234e+005)
log Kow used: 6.30 (expkow database)
Volatilization from Water:
Henry LC: 9.5E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 108.6 hours (4.525 days)
Half-Life from Model Lake : 1330 hours (55.42 days)
Removal In Wastewater Treatment:
Total removal: 93.09 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.31 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 0.0226 0.558 1000
Water 13.9 900 1000
Soil 71.3 1.8e+003 1000
Sediment 14.7 8.1e+003 0
Persistence Time: 1.22e+003 hr