This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 62824-37-7
SMILES : CC1=C2CC(CC2C(C3=C(C1)C(=O)OC3O)O)(C)C
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) = 2.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 424.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 160.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.59E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 7.46E-008 (Modified Grain method)
Subcooled liquid VP: 1.39E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.85E-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): 103.3
log Kow used: 2.67 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7446.3 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 : 4.82E-010 atm-m3/mole (4.89E-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: 1.882E-012 atm-m3/mole (1.907E-007 Pa-m3/mole)
VP: 5.59E-010 mm Hg (source: MPBPVP)
WS: 103 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.67 (KowWin est)
Log Kaw used: -7.705 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.375
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9294
Biowin2 (Non-Linear Model) : 0.9791
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8631 (weeks )
Biowin4 (Primary Survey Model) : 3.8008 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7572
Biowin6 (MITI Non-Linear Model): 0.5319
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4588
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): 1.85E-006 Pa (1.39E-008 mm Hg)
Log Koa (Koawin est ): 10.375
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.62
Octanol/air (Koa) model: 0.00582
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.983
Mackay model : 0.992
Octanol/air (Koa) model: 0.318
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 169.0072 E-12 cm3/molecule-sec
Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.759 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 168.059372 E-17 cm3/molecule-sec
Half-Life = 0.007 Days (at 7E11 mol/cm3)
Half-Life = 9.819 Min
Fraction sorbed to airborne particulates (phi):
0.988 (Junge-Pankow, Mackay avg)
0.318 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 17.95 L/kg (MCI method)
Log Koc: 1.254 (MCI method)
Koc : 32.62 L/kg (Kow method)
Log Koc: 1.513 (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 = 1.428 (BCF = 26.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8670 days (HL = 0.1358 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.403 (BCF = 25.32)
Log BAF Arnot-Gobas method (upper trophic) = 1.403 (BAF = 25.32)
log Kow used: 2.67 (estimated)
Volatilization from Water:
Henry LC: 4.82E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.975E+006 hours (8.229E+004 days)
Half-Life from Model Lake : 2.154E+007 hours (8.977E+005 days)
Removal In Wastewater Treatment:
Total removal: 3.68 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.58 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 0.0172 0.148 1000
Water 35.7 360 1000
Soil 64.2 720 1000
Sediment 0.0922 3.24e+003 0
Persistence Time: 405 hr