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: 62824-38-8
SMILES : CC(CC1=C(COC1(=O))CO)C2=CCC(C2)(C)C
CHEM :
MOL FOR: C15 H22 O3
MOL WT : 250.34
------------------------------ 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) = 3.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 387.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 131.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.73E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 4.97E-006 (Modified Grain method)
Subcooled liquid VP: 4.37E-007 mm Hg (25 deg C, Mod-Grain method)
: 5.82E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 181
log Kow used: 3.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 169.86 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 : 2.53E-008 atm-m3/mole (2.57E-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: 6.788E-011 atm-m3/mole (6.878E-006 Pa-m3/mole)
VP: 3.73E-008 mm Hg (source: MPBPVP)
WS: 181 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.07 (KowWin est)
Log Kaw used: -5.985 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.055
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7773
Biowin2 (Non-Linear Model) : 0.9492
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7340 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6915 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6546
Biowin6 (MITI Non-Linear Model): 0.6690
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0203
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): 5.83E-005 Pa (4.37E-007 mm Hg)
Log Koa (Koawin est ): 9.055
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0515
Octanol/air (Koa) model: 0.000279
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.65
Mackay model : 0.805
Octanol/air (Koa) model: 0.0218
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 135.2728 E-12 cm3/molecule-sec
Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.949 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 91.059372 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 18.123 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.727 (Junge-Pankow, Mackay avg)
0.0218 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 238.6 L/kg (MCI method)
Log Koc: 2.378 (MCI method)
Koc : 140 L/kg (Kow method)
Log Koc: 2.146 (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 = 1.695 (BCF = 49.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3750 days (HL = 0.04217 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.193 (BCF = 15.59)
Log BAF Arnot-Gobas method (upper trophic) = 1.193 (BAF = 15.59)
log Kow used: 3.07 (estimated)
Volatilization from Water:
Henry LC: 2.53E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.662E+004 hours (1526 days)
Half-Life from Model Lake : 3.996E+005 hours (1.665E+004 days)
Removal In Wastewater Treatment:
Total removal: 6.33 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.20 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 0.0123 0.261 1000
Water 20.7 900 1000
Soil 79 1.8e+003 1000
Sediment 0.284 8.1e+003 0
Persistence Time: 1e+003 hr