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CAS Number: 27876-94-4
SMILES : OC(=O)C(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)O
CHEM : Crocetin
MOL FOR: C20 H24 O4
MOL WT : 328.41
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 5.82
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 488.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 191.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.88E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 9.17E-009 (Modified Grain method)
MP (exp database): 286 deg C
Subcooled liquid VP: 5.37E-008 mm Hg (25 deg C, Mod-Grain method)
: 7.17E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.2206
log Kow used: 5.82 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.0202 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 : 3.30E-011 atm-m3/mole (3.35E-006 Pa-m3/mole)
Group Method: 1.77E-014 atm-m3/mole (1.80E-009 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: 1.348E-010 atm-m3/mole (1.366E-005 Pa-m3/mole)
VP: 6.88E-011 mm Hg (source: MPBPVP)
WS: 0.221 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.82 (KowWin est)
Log Kaw used: -8.870 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.690
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7366
Biowin2 (Non-Linear Model) : 0.4089
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2026 (weeks )
Biowin4 (Primary Survey Model) : 4.1451 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1610
Biowin6 (MITI Non-Linear Model): 0.0131
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1561
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): 7.16E-006 Pa (5.37E-008 mm Hg)
Log Koa (Koawin est ): 14.690
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.419
Octanol/air (Koa) model: 120
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.938
Mackay model : 0.971
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 358.5118 E-12 cm3/molecule-sec
Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.481 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 16.932501 E-17 cm3/molecule-sec
Half-Life = 0.068 Days (at 7E11 mol/cm3)
Half-Life = 1.624 Hrs
Fraction sorbed to airborne particulates (phi):
0.955 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.788E+004 L/kg (MCI method)
Log Koc: 4.832 (MCI method)
Koc : 2371 L/kg (Kow method)
Log Koc: 3.375 (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 = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.1400 days (HL = 138 days)
Log BCF Arnot-Gobas method (upper trophic) = 4.154 (BCF = 1.426e+004)
Log BAF Arnot-Gobas method (upper trophic) = 5.826 (BAF = 6.693e+005)
log Kow used: 5.82 (estimated)
Volatilization from Water:
Henry LC: 1.77E-014 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.994E+010 hours (2.498E+009 days)
Half-Life from Model Lake : 6.539E+011 hours (2.725E+010 days)
Removal In Wastewater Treatment:
Total removal: 91.21 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 90.45 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 7.4e-005 0.497 1000
Water 11.4 360 1000
Soil 68.3 720 1000
Sediment 20.3 3.24e+003 0
Persistence Time: 961 hr