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: 86787-28-2
SMILES : CC1=CC(CC(=C)C(CC(CC1)C(C)(C)O)O)OC(=O)C
CHEM :
MOL FOR: C17 H28 O4
MOL WT : 296.41
------------------------------ 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) = 4.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 388.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 137.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.28E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.71E-006 (Modified Grain method)
Subcooled liquid VP: 1.74E-007 mm Hg (25 deg C, Mod-Grain method)
: 2.33E-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): 4.549
log Kow used: 4.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1429.9 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 : 4.98E-009 atm-m3/mole (5.05E-004 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: 1.097E-009 atm-m3/mole (1.112E-004 Pa-m3/mole)
VP: 1.28E-008 mm Hg (source: MPBPVP)
WS: 4.55 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.04 (KowWin est)
Log Kaw used: -6.691 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.731
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7554
Biowin2 (Non-Linear Model) : 0.9067
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6322 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6251 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5393
Biowin6 (MITI Non-Linear Model): 0.1883
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0941
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): 2.32E-005 Pa (1.74E-007 mm Hg)
Log Koa (Koawin est ): 10.731
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.129
Octanol/air (Koa) model: 0.0132
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.824
Mackay model : 0.912
Octanol/air (Koa) model: 0.514
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 168.2382 E-12 cm3/molecule-sec
Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.763 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 37.336 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.868 (Junge-Pankow, Mackay avg)
0.514 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 46.44 L/kg (MCI method)
Log Koc: 1.667 (MCI method)
Koc : 186.8 L/kg (Kow method)
Log Koc: 2.271 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.020E-002 L/mol-sec
Kb Half-Life at pH 8: 88.937 days
Kb Half-Life at pH 7: 2.435 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.334 (BCF = 215.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4755 days (HL = 0.3346 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.103 (BCF = 126.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.103 (BAF = 126.8)
log Kow used: 4.04 (estimated)
Volatilization from Water:
Henry LC: 4.98E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.024E+005 hours (8434 days)
Half-Life from Model Lake : 2.208E+006 hours (9.201E+004 days)
Removal In Wastewater Treatment:
Total removal: 31.92 percent
Total biodegradation: 0.34 percent
Total sludge adsorption: 31.59 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 0.0228 0.442 1000
Water 28.7 900 1000
Soil 71.1 1.8e+003 1000
Sediment 0.118 8.1e+003 0
Persistence Time: 875 hr