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CAS Number: 70894-20-1
SMILES : CC1C(CC2C1C3C(CCC2=C)C(C(=O)O3)(CO)O)O
CHEM :
MOL FOR: C15 H22 O5
MOL WT : 282.34
------------------------------ 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) = 0.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 450.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 175.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.22E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 2.96E-009 (Modified Grain method)
Subcooled liquid VP: 7.99E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.07E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6738
log Kow used: 0.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 43321 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.26E-008 atm-m3/mole (8.37E-003 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: 1.224E-015 atm-m3/mole (1.240E-010 Pa-m3/mole)
VP: 2.22E-011 mm Hg (source: MPBPVP)
WS: 6.74E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.42 (KowWin est)
Log Kaw used: -5.471 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.891
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9208
Biowin2 (Non-Linear Model) : 0.9732
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8233 (weeks )
Biowin4 (Primary Survey Model) : 3.7748 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8019
Biowin6 (MITI Non-Linear Model): 0.4175
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6153
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): 1.07E-007 Pa (7.99E-010 mm Hg)
Log Koa (Koawin est ): 5.891
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 28.2
Octanol/air (Koa) model: 1.91E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 1.53E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 90.6609 E-12 cm3/molecule-sec
Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.416 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
1.53E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 36.78 L/kg (MCI method)
Log Koc: 1.566 (MCI method)
Koc : 1.858 L/kg (Kow method)
Log Koc: 0.269 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8336 days (HL = 0.01467 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.002 (BCF = 0.9965)
Log BAF Arnot-Gobas method (upper trophic) = -0.002 (BAF = 0.9965)
log Kow used: 0.42 (estimated)
Volatilization from Water:
Henry LC: 8.26E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.191E+004 hours (496.3 days)
Half-Life from Model Lake : 1.301E+005 hours (5420 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.246 2.52 1000
Water 31.1 360 1000
Soil 68.6 720 1000
Sediment 0.104 3.24e+003 0
Persistence Time: 440 hr