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CAS Number: 34212-53-8
SMILES : CC(CCCC(C)(C)O)CC=O
CHEM : (3S)-7-hydroxy-3,7-dimethyloctanal
MOL FOR: C10 H20 O2
MOL WT : 172.27
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 2.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 241.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 23.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0058 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.773 (Mean VP of Antoine & Grain methods)
BP (exp database): 241 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3042
log Kow used: 2.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9444.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.39E-008 atm-m3/mole (2.42E-003 Pa-m3/mole)
Group Method: 1.41E-008 atm-m3/mole (1.43E-003 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.322E-007 atm-m3/mole (4.379E-002 Pa-m3/mole)
VP: 0.0058 mm Hg (source: MPBPVP)
WS: 3.04E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.11 (KowWin est)
Log Kaw used: -6.010 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.120
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7662
Biowin2 (Non-Linear Model) : 0.9976
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6287 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6424 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8269
Biowin6 (MITI Non-Linear Model): 0.9146
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3238
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): 0.736 Pa (0.00552 mm Hg)
Log Koa (Koawin est ): 8.120
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.08E-006
Octanol/air (Koa) model: 3.24E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000147
Mackay model : 0.000326
Octanol/air (Koa) model: 0.00258
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 39.4602 E-12 cm3/molecule-sec
Half-Life = 0.271 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.253 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000237 (Junge-Pankow, Mackay avg)
0.00258 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 28.28 L/kg (Kow method)
Log Koc: 1.451 (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 v3.00):
Log BCF from regression-based method = 1.061 (BCF = 11.52 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7404 days (HL = 0.1818 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.059 (BCF = 11.45)
Log BAF Arnot-Gobas method (upper trophic) = 1.059 (BAF = 11.45)
log Kow used: 2.11 (estimated)
Volatilization from Water:
Henry LC: 1.41E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.45E+004 hours (2271 days)
Half-Life from Model Lake : 5.947E+005 hours (2.478E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.36 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.26 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 0.123 6.51 1000
Water 37.2 900 1000
Soil 62.6 1.8e+003 1000
Sediment 0.0889 8.1e+003 0
Persistence Time: 959 hr