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CAS Number: 114687-51-3
SMILES : CCCCCCCC1C(O1)CC#CC#CC(C(CCL)O)O
CHEM :
MOL FOR: C17 H25 CL1 O3
MOL WT : 312.84
------------------------------ 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) = 3.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 426.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 178.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.13E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 4.17E-008 (Modified Grain method)
Subcooled liquid VP: 1.22E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.63E-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): 5.214
log Kow used: 3.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 85.025 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Propargyl Alcohols
Propargyl Alcohol-hindered
Halo Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.12E-010 atm-m3/mole (1.13E-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: 2.471E-011 atm-m3/mole (2.504E-006 Pa-m3/mole)
VP: 3.13E-010 mm Hg (source: MPBPVP)
WS: 5.21 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.86 (KowWin est)
Log Kaw used: -8.339 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.199
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5658
Biowin2 (Non-Linear Model) : 0.0668
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9443 (weeks )
Biowin4 (Primary Survey Model) : 3.8140 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4256
Biowin6 (MITI Non-Linear Model): 0.0956
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3875
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): 1.63E-006 Pa (1.22E-008 mm Hg)
Log Koa (Koawin est ): 12.199
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.84
Octanol/air (Koa) model: 0.388
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.985
Mackay model : 0.993
Octanol/air (Koa) model: 0.969
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 92.5212 E-12 cm3/molecule-sec
Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.387 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.006000 E-17 cm3/molecule-sec
Half-Life = 191.000 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
0.989 (Junge-Pankow, Mackay avg)
0.969 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 252.3 L/kg (MCI method)
Log Koc: 2.402 (MCI method)
Koc : 140.2 L/kg (Kow method)
Log Koc: 2.147 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 2.154E-003 L/mol-sec
Ka Half-Life at pH 7: 101.968 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.214 (BCF = 163.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8230 days (HL = 0.1503 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.773 (BCF = 59.36)
Log BAF Arnot-Gobas method (upper trophic) = 1.773 (BAF = 59.36)
log Kow used: 3.86 (estimated)
Volatilization from Water:
Henry LC: 1.12E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.246E+006 hours (3.853E+005 days)
Half-Life from Model Lake : 1.009E+008 hours (4.203E+006 days)
Removal In Wastewater Treatment:
Total removal: 24.11 percent
Total biodegradation: 0.27 percent
Total sludge adsorption: 23.83 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 0.101 2.77 1000
Water 20.5 360 1000
Soil 79.1 720 1000
Sediment 0.234 3.24e+003 0
Persistence Time: 615 hr