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CAS Number:
SMILES : CC1=C(C(CCC1)(C)C)C(CC(=O)C)O
CHEM :
MOL FOR: C13 H22 O2
MOL WT : 210.32
------------------------------ 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) = 2.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 302.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 80.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.44E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00459 (Modified Grain method)
Subcooled liquid VP: 0.000116 mm Hg (25 deg C, Mod-Grain method)
: 0.0155 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 497.3
log Kow used: 2.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3804.7 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Alcohols
Ketone alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.66E-008 atm-m3/mole (1.69E-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: 1.914E-008 atm-m3/mole (1.940E-003 Pa-m3/mole)
VP: 3.44E-005 mm Hg (source: MPBPVP)
WS: 497 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.81 (KowWin est)
Log Kaw used: -6.168 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.978
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6290
Biowin2 (Non-Linear Model) : 0.2619
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6598 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4981 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4925
Biowin6 (MITI Non-Linear Model): 0.4520
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5755
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): 0.0155 Pa (0.000116 mm Hg)
Log Koa (Koawin est ): 8.978
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000194
Octanol/air (Koa) model: 0.000233
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00696
Mackay model : 0.0153
Octanol/air (Koa) model: 0.0183
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 142.0301 E-12 cm3/molecule-sec
Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.904 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec
Half-Life = 0.024 Days (at 7E11 mol/cm3)
Half-Life = 34.337 Min
Fraction sorbed to airborne particulates (phi):
0.0111 (Junge-Pankow, Mackay avg)
0.0183 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 52.5 L/kg (MCI method)
Log Koc: 1.720 (MCI method)
Koc : 183.5 L/kg (Kow method)
Log Koc: 2.264 (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 = 1.522 (BCF = 33.27 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6502 days (HL = 0.2238 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.587 (BCF = 38.61)
Log BAF Arnot-Gobas method (upper trophic) = 1.587 (BAF = 38.61)
log Kow used: 2.81 (estimated)
Volatilization from Water:
Henry LC: 1.66E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.115E+004 hours (2131 days)
Half-Life from Model Lake : 5.581E+005 hours (2.326E+004 days)
Removal In Wastewater Treatment:
Total removal: 4.36 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.25 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 0.0215 0.435 1000
Water 27.7 900 1000
Soil 72.2 1.8e+003 1000
Sediment 0.122 8.1e+003 0
Persistence Time: 899 hr