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CAS Number: 122458-07-5
SMILES : CC1(C2CC=C3COC4C3C2(C(CC1O)O)C(=O)O4)C
CHEM :
MOL FOR: C15 H20 O5
MOL WT : 280.32
------------------------------ 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) = -0.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 428.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 167.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.44E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 4.58E-008 (Modified Grain method)
Subcooled liquid VP: 1.02E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.37E-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): 5.42e+004
log Kow used: -0.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.43E-012 atm-m3/mole (2.46E-007 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: 2.341E-015 atm-m3/mole (2.372E-010 Pa-m3/mole)
VP: 3.44E-010 mm Hg (source: MPBPVP)
WS: 5.42E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.62 (KowWin est)
Log Kaw used: -10.003 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.383
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3905
Biowin2 (Non-Linear Model) : 0.1776
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6069 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6145 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8093
Biowin6 (MITI Non-Linear Model): 0.4275
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0477
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): 1.36E-006 Pa (1.02E-008 mm Hg)
Log Koa (Koawin est ): 9.383
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.21
Octanol/air (Koa) model: 0.000593
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.988
Mackay model : 0.994
Octanol/air (Koa) model: 0.0453
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 128.6195 E-12 cm3/molecule-sec
Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.998 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.991 (Junge-Pankow, Mackay avg)
0.0453 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 0.4009 L/kg (Kow method)
Log Koc: -0.397 (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) = -2.1472 days (HL = 0.007126 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.046 (BCF = 0.8987)
Log BAF Arnot-Gobas method (upper trophic) = -0.046 (BAF = 0.8987)
log Kow used: -0.62 (estimated)
Volatilization from Water:
Henry LC: 2.43E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.034E+008 hours (1.681E+007 days)
Half-Life from Model Lake : 4.401E+009 hours (1.834E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.85 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 0.0027 0.484 1000
Water 35.6 900 1000
Soil 64.3 1.8e+003 1000
Sediment 0.085 8.1e+003 0
Persistence Time: 1.09e+003 hr