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CAS Number: 21982-83-2
SMILES : CC1=CCC2C1C3C(C(CC2(C)O)O)C(=C)C(=O)O3
CHEM :
MOL FOR: C15 H20 O4
MOL WT : 264.32
------------------------------ 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) = 0.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 410.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 153.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.78E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.37E-007 (Modified Grain method)
Subcooled liquid VP: 3.62E-008 mm Hg (25 deg C, Mod-Grain method)
: 4.83E-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): 5995
log Kow used: 0.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2252.8 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.93E-010 atm-m3/mole (2.97E-005 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: 1.033E-013 atm-m3/mole (1.046E-008 Pa-m3/mole)
VP: 1.78E-009 mm Hg (source: MPBPVP)
WS: 6E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.60 (KowWin est)
Log Kaw used: -7.922 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.522
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7707
Biowin2 (Non-Linear Model) : 0.9387
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7031 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6714 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6193
Biowin6 (MITI Non-Linear Model): 0.2132
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3840
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): 4.83E-006 Pa (3.62E-008 mm Hg)
Log Koa (Koawin est ): 8.522
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.622
Octanol/air (Koa) model: 8.17E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.957
Mackay model : 0.98
Octanol/air (Koa) model: 0.00649
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 135.0964 E-12 cm3/molecule-sec
Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.950 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.137501 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 37.389 Min
Fraction sorbed to airborne particulates (phi):
0.969 (Junge-Pankow, Mackay avg)
0.00649 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 18.54 L/kg (MCI method)
Log Koc: 1.268 (MCI method)
Koc : 2.336 L/kg (Kow method)
Log Koc: 0.368 (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) = -1.4597 days (HL = 0.0347 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.056 (BCF = 1.139)
Log BAF Arnot-Gobas method (upper trophic) = 0.056 (BAF = 1.139)
log Kow used: 0.60 (estimated)
Volatilization from Water:
Henry LC: 2.93E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.249E+006 hours (1.354E+005 days)
Half-Life from Model Lake : 3.544E+007 hours (1.477E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 0.0221 0.469 1000
Water 35.3 900 1000
Soil 64.6 1.8e+003 1000
Sediment 0.0985 8.1e+003 0
Persistence Time: 831 hr