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CAS Number: 42553-65-1
SMILES : C2(C(C(C(C(O2)(COC3(C(C(C(C(O3)(CO))(O))(O))(O))))(O))(O))(O))(OC(=O)
C(=CC=CC(=CC=CC=C(C=CC=C(C(=O)OC4(C(C(C(C(O4)(COC1(C(C(C(C(O1)(CO))(O
))(O))(O))))(O))(O))(O)))C)C)C)C)
CHEM : CROCIN
MOL FOR: C44 H64 O24
MOL WT : 976.99
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
Water Solubility (mg/L): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -4.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1274.09 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.41E-041 (Modified Grain method)
VP (Pa, 25 deg C) : 7.21E-039 (Modified Grain method)
MP (exp database): 186 deg C
Subcooled liquid VP: 2.6E-039 mm Hg (25 deg C, Mod-Grain method)
: 3.47E-037 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3688
log Kow used: -4.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Methacrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.48E-040 atm-m3/mole (1.50E-035 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: 3.486E-034 atm-m3/mole (3.532E-029 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 3.69E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -4.56 (KowWin est)
Log Kaw used: -38.218 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 33.658
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7688
Biowin2 (Non-Linear Model) : 0.0005
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5081 (days-weeks )
Biowin4 (Primary Survey Model) : 4.6500 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.2679
Biowin6 (MITI Non-Linear Model): 0.0004
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.3344
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.47E-037 Pa (2.6E-039 mm Hg)
Log Koa (Koawin est ): 33.658
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.65E+030
Octanol/air (Koa) model: 1.12E+021
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 506.9339 E-12 cm3/molecule-sec
Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.192 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):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.526E+006 L/kg (MCI method)
Log Koc: 6.877 (MCI method)
Koc : 0.0008038 L/kg (Kow method)
Log Koc: -3.095 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.075E-005 L/mol-sec
Kb Half-Life at pH 8: 242.026 years
Kb Half-Life at pH 7: 2420.259 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -5.5552 days (HL = 2.785e-006 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: -4.56 (estimated)
Volatilization from Water:
Henry LC: 1.48E-040 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.237E+037 hours (5.152E+035 days)
Half-Life from Model Lake : 1.349E+038 hours (5.62E+036 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 0.0124 0.386 1000
Water 5.17 208 1000
Soil 36.9 416 1000
Sediment 57.9 1.87e+003 0
Persistence Time: 776 hr