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CAS Number: 79925-81-8
SMILES : CC1=C(C(CC=C1)(C)C)C#CC(C)O
CHEM :
MOL FOR: C13 H18 O1
MOL WT : 190.29
------------------------------ 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) = 3.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 285.78 (Adapted Stein & Brown method)
Melting Pt (deg C): 83.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.3E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0124 (Modified Grain method)
Subcooled liquid VP: 0.000334 mm Hg (25 deg C, Mod-Grain method)
: 0.0446 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 69.68
log Kow used: 3.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 242 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Propargyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.37E-006 atm-m3/mole (2.40E-001 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: 3.342E-007 atm-m3/mole (3.386E-002 Pa-m3/mole)
VP: 9.3E-005 mm Hg (source: MPBPVP)
WS: 69.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.93 (KowWin est)
Log Kaw used: -4.014 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.944
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6318
Biowin2 (Non-Linear Model) : 0.4259
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7265 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5492 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3579
Biowin6 (MITI Non-Linear Model): 0.2153
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1166
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): 0.0445 Pa (0.000334 mm Hg)
Log Koa (Koawin est ): 7.944
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.74E-005
Octanol/air (Koa) model: 2.16E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00243
Mackay model : 0.00536
Octanol/air (Koa) model: 0.00172
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 369.6667 E-12 cm3/molecule-sec
Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.833 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 34.225498 E-17 cm3/molecule-sec
Half-Life = 0.033 Days (at 7E11 mol/cm3)
Half-Life = 48.217 Min
Fraction sorbed to airborne particulates (phi):
0.00389 (Junge-Pankow, Mackay avg)
0.00172 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 431.6 L/kg (MCI method)
Log Koc: 2.635 (MCI method)
Koc : 486.9 L/kg (Kow method)
Log Koc: 2.687 (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 = 2.261 (BCF = 182.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0937 days (HL = 0.8058 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.392 (BCF = 246.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.392 (BAF = 246.8)
log Kow used: 3.93 (estimated)
Volatilization from Water:
Henry LC: 2.37E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 342.2 hours (14.26 days)
Half-Life from Model Lake : 3849 hours (160.4 days)
Removal In Wastewater Treatment:
Total removal: 27.06 percent
Total biodegradation: 0.30 percent
Total sludge adsorption: 26.66 percent
Total to Air: 0.10 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0182 0.372 1000
Water 19.5 900 1000
Soil 80 1.8e+003 1000
Sediment 0.466 8.1e+003 0
Persistence Time: 1.01e+003 hr