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CAS Number: 71616-00-7
SMILES : C12(C3=C(CC=C3C(CC(C1(C(C(=O)O2)C))OC(=O)C)(O)C)C)
CHEM :
MOL FOR: C17 H22 O5
MOL WT : 306.36
------------------------------ 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) = 1.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 426.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 159.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.3E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.73E-007 (Modified Grain method)
Subcooled liquid VP: 3.09E-008 mm Hg (25 deg C, Mod-Grain method)
: 4.12E-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): 3095
log Kow used: 1.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 246.37 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Alcohols
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.06E-011 atm-m3/mole (4.12E-006 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: 1.693E-013 atm-m3/mole (1.716E-008 Pa-m3/mole)
VP: 1.3E-009 mm Hg (source: MPBPVP)
WS: 3.1E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.25 (KowWin est)
Log Kaw used: -8.780 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.030
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7661
Biowin2 (Non-Linear Model) : 0.9939
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5905 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7102 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6529
Biowin6 (MITI Non-Linear Model): 0.2757
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3715
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): 4.12E-006 Pa (3.09E-008 mm Hg)
Log Koa (Koawin est ): 10.030
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.728
Octanol/air (Koa) model: 0.00263
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.963
Mackay model : 0.983
Octanol/air (Koa) model: 0.174
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 300.8889 E-12 cm3/molecule-sec
Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.595 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 1445.900635 E-17 cm3/molecule-sec
Half-Life = 0.001 Days (at 7E11 mol/cm3)
Half-Life = 1.141 Min
Fraction sorbed to airborne particulates (phi):
0.973 (Junge-Pankow, Mackay avg)
0.174 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 103.7 L/kg (MCI method)
Log Koc: 2.016 (MCI method)
Koc : 11.85 L/kg (Kow method)
Log Koc: 1.074 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.580E-003 L/mol-sec
Kb Half-Life at pH 8: 6.135 years
Kb Half-Life at pH 7: 61.347 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.495 (BCF = 3.124 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7868 days (HL = 0.01634 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.198 (BCF = 1.578)
Log BAF Arnot-Gobas method (upper trophic) = 0.198 (BAF = 1.578)
log Kow used: 1.25 (estimated)
Volatilization from Water:
Henry LC: 4.06E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.524E+007 hours (1.052E+006 days)
Half-Life from Model Lake : 2.754E+008 hours (1.147E+007 days)
Removal In Wastewater Treatment:
Total removal: 1.92 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.83 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 0.000889 0.0186 1000
Water 23.6 900 1000
Soil 76.3 1.8e+003 1000
Sediment 0.163 8.1e+003 0
Persistence Time: 959 hr