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CAS Number: 62121-29-3
SMILES : O=C3OC2C(CC1(C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1C(C)C2)C)C3C
CHEM :
MOL FOR: C21 H30 O8
MOL WT : 410.47
------------------------------ 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) = 1.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 460.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 146.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.57E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 2.09E-006 (Modified Grain method)
Subcooled liquid VP: 2.69E-007 mm Hg (25 deg C, Mod-Grain method)
: 3.58E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 81.54
log Kow used: 1.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.8976 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.08E-012 atm-m3/mole (6.16E-007 Pa-m3/mole)
Group Method: 1.34E-014 atm-m3/mole (1.36E-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: 1.040E-010 atm-m3/mole (1.054E-005 Pa-m3/mole)
VP: 1.57E-008 mm Hg (source: MPBPVP)
WS: 81.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.77 (KowWin est)
Log Kaw used: -9.605 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.375
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0649
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6408 (weeks-months)
Biowin4 (Primary Survey Model) : 4.0179 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0750
Biowin6 (MITI Non-Linear Model): 0.6019
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7874
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): 3.59E-005 Pa (2.69E-007 mm Hg)
Log Koa (Koawin est ): 11.375
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0836
Octanol/air (Koa) model: 0.0582
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.751
Mackay model : 0.87
Octanol/air (Koa) model: 0.823
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.5056 E-12 cm3/molecule-sec
Half-Life = 0.455 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.460 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.811 (Junge-Pankow, Mackay avg)
0.823 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.042E+005 L/kg (MCI method)
Log Koc: 5.018 (MCI method)
Koc : 59.29 L/kg (Kow method)
Log Koc: 1.773 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.864E-001 L/mol-sec
Kb Half-Life at pH 8: 28.007 days
Kb Half-Life at pH 7: 280.066 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.833 (BCF = 6.814 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.9752 days (HL = 0.001059 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.261 (BCF = 1.826)
Log BAF Arnot-Gobas method (upper trophic) = 0.261 (BAF = 1.826)
log Kow used: 1.77 (estimated)
Volatilization from Water:
Henry LC: 1.34E-014 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 8.852E+010 hours (3.688E+009 days)
Half-Life from Model Lake : 9.657E+011 hours (4.024E+010 days)
Removal In Wastewater Treatment:
Total removal: 2.08 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.99 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 3.18e-007 10.9 1000
Water 5.94 900 1000
Soil 62.2 1.8e+003 1000
Sediment 31.9 8.1e+003 0
Persistence Time: 2.65e+003 hr