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CAS Number: 10118-56-6
SMILES : O=C(OC1C(C(C2C(C1C)C(O)(C)C(CC2)O)(CC(c3cocc3)O)C(=O))C)C
CHEM : Cascarillin
MOL FOR: C22 H32 O7
MOL WT : 408.50
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 1.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 513.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 218.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.77E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 1.17E-011 (Modified Grain method)
MP (exp database): 205 deg C
Subcooled liquid VP: 7.05E-012 mm Hg (25 deg C, Mod-Grain method)
: 9.4E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 96.99
log Kow used: 1.69 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6718.3 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Esters
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.53E-015 atm-m3/mole (6.62E-010 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: 4.860E-016 atm-m3/mole (4.925E-011 Pa-m3/mole)
VP: 8.77E-014 mm Hg (source: MPBPVP)
WS: 97 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.69 (KowWin est)
Log Kaw used: -12.574 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.264
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9615
Biowin2 (Non-Linear Model) : 0.9993
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3547 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6360 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8896
Biowin6 (MITI Non-Linear Model): 0.3906
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1787
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): 9.4E-010 Pa (7.05E-012 mm Hg)
Log Koa (Koawin est ): 14.264
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.19E+003
Octanol/air (Koa) model: 45.1
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 = 205.0899 E-12 cm3/molecule-sec
Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.626 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
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 : 134.8 L/kg (MCI method)
Log Koc: 2.130 (MCI method)
Koc : 5.522 L/kg (Kow method)
Log Koc: 0.742 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec
Kb Half-Life at pH 8: 266.184 days
Kb Half-Life at pH 7: 7.288 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.529 (BCF = 3.381 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3985 days (HL = 0.03995 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.559 (BCF = 3.625)
Log BAF Arnot-Gobas method (upper trophic) = 0.559 (BAF = 3.625)
log Kow used: 1.69 (estimated)
Volatilization from Water:
Henry LC: 6.53E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.812E+011 hours (7.551E+009 days)
Half-Life from Model Lake : 1.977E+012 hours (8.237E+010 days)
Removal In Wastewater Treatment:
Total removal: 2.04 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.95 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 0.00599 1.25 1000
Water 16.5 900 1000
Soil 83.3 1.8e+003 1000
Sediment 0.14 8.1e+003 0
Persistence Time: 1.54e+003 hr